Cartesian Coordinates (Å) and computed energies (in Hartrees) for all optimised structures. 

C5H6
SCF  =          -194.098333444
H(0 K)=         -194.008410
H(298 K)=       -194.004134
G(298 K)=       -194.035079
SCF (THF) =     -194.100073451
SCF+D3 =        -194.103680804
Lowest Frequency = 331.5cm-1

C   1.18683  0.28631  0.00000
C   0.73592 -0.99770  0.00000
H   2.22662  0.61962  0.00000
H   1.35379 -1.89986  0.00000
C  -0.73578 -0.99799  0.00000
C  -1.18675  0.28595  0.00000
H  -1.35308 -1.90049  0.00000
H  -2.22648  0.61954  0.00000
C   0.00000  1.21962  0.00000
H  -0.00110  1.89202  0.88239
H  -0.00110  1.89202 -0.88239

1
SCF  =          -588.526297255
H(0 K)=         -588.330023
H(298 K)=       -588.318624
G(298 K)=       -588.367321
SCF (THF) =     -588.529848064
SCF+D3 =        -588.557770635
Lowest Frequency = 41.7419cm-1

C  -1.56880 -1.06032 -1.20342
C  -0.88170 -1.83259 -0.20116
C  -1.30087 -1.35899  1.09115
C  -2.25056 -0.29517  0.88856
C  -2.41672 -0.11125 -0.52946
Fe -0.45166  0.16472  0.00743
C   1.16346  0.81688  1.08632
C   0.21716  1.88395  0.90599
C   0.03829  2.08899 -0.50806
C   0.87461  1.14726 -1.19915
C   1.59496  0.35810 -0.21834
H  -0.30215  2.41913  1.70186
H  -0.63623  2.80947 -0.97194
H   0.95799  1.03349 -2.28130
C   2.54335 -0.71251 -0.53347
H   1.48575  0.40585  2.04359
H  -0.13379 -2.60438 -0.38617
H  -0.93932 -1.72254  2.05361
H  -2.73758  0.28726  1.67164
H  -3.05089  0.63581 -1.00848
H  -1.44897 -1.15890 -2.28293
C   3.39876 -1.29986  0.33109
H   2.54806 -1.03421 -1.58422
H   4.07453 -2.09616  0.00664
H   3.45412 -1.00437  1.38413

TS1 (endo)
SCF  =          -782.601490919
H(0 K)=         -782.313258
H(298 K)=       -782.297465
G(298 K)=       -782.357620
SCF (THF) =     -782.605542761
SCF+D3 =        -782.651988039
Lowest Frequency = -374.9cm-1

C   3.41400  1.25452  0.24335
C   3.49082  0.64352 -1.00663
C   1.32841 -0.75589 -0.64357
C   1.92179 -1.62624  0.28423
C   3.87729 -0.96373  0.64189
C   3.70528  0.29949  1.25265
C   4.16864 -0.69109 -0.82712
C   0.40612  0.31367 -0.28308
C   0.01553  0.73516  1.04840
C  -0.91287  1.82844  0.93497
C  -1.13047  2.08344 -0.46561
C  -0.33596  1.14522 -1.21085
Fe -1.65833  0.16366  0.00812
C  -3.43432 -0.28520  0.94302
C  -3.65279 -0.02857 -0.45624
C  -2.86303 -0.96871 -1.20983
C  -2.16006 -1.80860 -0.27615
C  -2.50881 -1.38356  1.05457
H  -1.39269  2.34902  1.76482
H  -1.80467  2.83070 -0.88622
H  -0.29279  1.06280 -2.29836
H   0.36458  0.29552  1.98290
H  -1.44369 -2.59068 -0.52997
H  -2.11930 -1.80157  1.98364
H  -3.87089  0.27225  1.77268
H  -4.28286  0.75851 -0.87262
H  -2.79091 -1.01851 -2.29698
H   1.40065 -0.98498 -1.71236
H   2.24953 -2.61068 -0.06587
H   1.56354 -1.62105  1.31817
H   3.36291  1.14317 -1.96951
H   4.30638 -1.82549  1.16443
H   3.65089  0.48050  2.32914
H   3.09802  2.28473  0.42576
H   5.26770 -0.54759 -0.93235
H   3.87275 -1.48295 -1.53232

2(endo)
SCF  =          -782.657304839
H(0 K)=         -782.363409
H(298 K)=       -782.348799
G(298 K)=       -782.405286
SCF (THF) =     -782.660689808
SCF+D3 =        -782.707453999
Lowest Frequency = 34.8cm-1

C   3.29976  1.16982  0.37677
C   2.93152  0.49258 -0.93720
C   1.56932 -0.30252 -0.69151
C   2.01522 -1.39873  0.33728
C   3.55911 -1.13363  0.50685
C   3.67980  0.19923  1.23812
C   3.93080 -0.69340 -0.93438
C   0.41680  0.58273 -0.29463
C   0.00140  0.97303  1.03329
C  -1.07975  1.91652  0.92029
C  -1.34557  2.12144 -0.47951
C  -0.42765  1.30085 -1.22391
Fe -1.57826  0.14712  0.01472
C  -3.25078 -0.54564  0.98315
C  -3.53424 -0.30712 -0.40822
C  -2.64512 -1.12622 -1.19046
C  -1.81403 -1.87312 -0.28239
C  -2.18755 -1.51323  1.06092
H  -1.62168  2.37127  1.75071
H  -2.12704  2.75626 -0.89955
H  -0.38639  1.20927 -2.31100
H   0.41838  0.59779  1.96787
H  -1.02427 -2.57108 -0.56241
H  -1.73231 -1.89276  1.97647
H  -3.73684 -0.05816  1.82910
H  -4.27102  0.39439 -0.80126
H  -2.59398 -1.15691 -2.27947
H   1.30774 -0.78717 -1.65068
H   1.83435 -2.41108 -0.06474
H   1.48009 -1.32495  1.29702
H   2.90226  1.13558 -1.83018
H   4.11776 -1.97942  0.93665
H   3.90759  0.31026  2.30225
H   3.15710  2.23115  0.59529
H   4.98006 -0.36655 -1.02467
H   3.70881 -1.45848 -1.70074

TS1 (exo)
SCF  =          -782.601212409
H(0 K)=         -782.312926
H(298 K)=       -782.297208
G(298 K)=       -782.356464
SCF (THF) =     -782.604972403
SCF+D3 =        -782.651421739
Lowest Frequency = -383.7cm-1

C  -0.35828  0.37857  0.06692
C   0.19033  0.74128 -1.22781
C   1.14425  1.80423 -1.04688
C   1.22348  2.09478  0.36099
C   0.31687  1.21196  1.04352
Fe  1.71649  0.14269 -0.00058
C   3.63507 -0.11369  0.69657
C   2.73002 -1.01488  1.36229
C   2.11010 -1.84343  0.36170
C   2.62661 -1.45042 -0.92312
C   3.57048 -0.38215 -0.71609
C  -1.36304 -0.63752  0.36939
C  -2.00459 -1.43869 -0.59256
H   1.72792  2.28151 -1.83528
H   1.87978  2.82963  0.82903
H   0.15553  1.16565  2.12192
H  -0.05742  0.27132 -2.18038
H   1.34555 -2.60075  0.53919
H   2.33458 -1.86923 -1.88685
H   4.11748  0.15005 -1.49529
H   4.23935  0.65808  1.17507
H   2.53164 -1.04702  2.43430
H  -1.45040 -0.91171  1.42496
H  -2.35464 -2.43173 -0.30182
H  -1.66850 -1.37494 -1.63419
C  -3.33284  0.95272  0.68841
H  -2.89883  1.81626  1.19723
C  -3.90927 -0.61335 -0.93715
H  -4.17879 -1.05181 -1.90398
C  -4.59698 -0.91383  0.26376
C  -3.43839  0.82534 -0.80944
H  -4.26363  1.48390 -1.16181
H  -2.53361  1.09460 -1.37459
H  -5.19918 -1.80893  0.44048
C  -4.19449  0.01327  1.25753
H  -4.45146 -0.05001  2.31882

2(exo)
SCF  =          -782.656929349
H(0 K)=         -782.363180
H(298 K)=       -782.348509
G(298 K)=       -782.405382
SCF (THF) =     -782.660274157
SCF+D3 =        -782.707156969
Lowest Frequency = 33.4cm-1

C  -0.34986  0.73191  0.14300
C   0.19987  1.04251 -1.15897
C   1.34566  1.89734 -0.98557
C   1.51816  2.12674  0.42469
C   0.47873  1.41100  1.11519
Fe  1.61674  0.12424  0.00199
C   3.47046 -0.49720  0.62969
C   2.43414 -1.22614  1.31405
C   1.63890 -1.90385  0.32364
C   2.18329 -1.59282 -0.97284
C   3.31558 -0.72412 -0.78356
C  -1.58436 -0.06660  0.48904
C  -1.98695 -1.18461 -0.53410
H   1.99009  2.27317 -1.78138
H   2.31538  2.70923  0.88833
H   0.34760  1.35804  2.19762
H  -0.16517  0.66741 -2.11606
H   0.75943 -2.51855  0.51826
H   1.79341 -1.93673 -1.93165
H   3.93007 -0.29010 -1.57333
H   4.22181  0.13987  1.09801
H   2.26555 -1.24011  2.39148
H  -1.43007 -0.49657  1.49404
H  -1.91155 -2.19516 -0.10077
H  -1.33729 -1.15852 -1.42528
C  -2.90471  0.83428  0.52133
H  -2.73687  1.84005  0.93517
C  -3.46723 -0.81734 -0.91993
H  -3.83331 -1.32044 -1.82844
C  -4.30130 -1.00934  0.34479
C  -3.36653  0.73100 -0.95432
H  -4.33951  1.21917 -1.12933
H  -2.62205  1.11087 -1.67603
H  -4.94950 -1.86817  0.54167
C  -3.96583 -0.02134  1.20393
H  -4.28141  0.08769  2.24555
1+
SCF  =          -588.291824167
H(0 K)=         -588.094817
H(298 K)=       -588.083045
G(298 K)=       -588.133885
SCF (THF) =     -588.349870351
SCF+D3 =        -588.321528687
Lowest Frequency = 24.5cm-1

C  -1.77788 -0.97668 -1.21100
C  -1.22882 -1.84763 -0.21721
C  -1.54213 -1.31462  1.07292
C  -2.30994 -0.11048  0.88294
C  -2.45606  0.09912 -0.53639
Fe -0.45234  0.16412  0.00425
C   1.27267  0.70743  1.08784
C   0.36531  1.81105  0.93081
C   0.21039  2.05705 -0.48103
C   1.03128  1.10858 -1.18100
C   1.73664  0.29786 -0.21854
H  -0.12660  2.35383  1.73864
H  -0.41653  2.82268 -0.93928
H   1.12441  1.01940 -2.26468
C   2.66721 -0.77675 -0.55318
H   1.57117  0.26428  2.03841
H  -0.61773 -2.73092 -0.41075
H  -1.24036 -1.73832  2.03143
H  -2.70998  0.52634  1.67259
H  -2.98570  0.92328 -1.01502
H  -1.68354 -1.09854 -2.29075
C   3.44931 -1.42220  0.34292
H   2.75226 -1.02076 -1.61887
H   4.15548 -2.19166  0.01998
H   3.42996 -1.19317  1.41343

TS1+(exo)
SCF  =          -782.392125322
H(0 K)=         -782.102820
H(298 K)=       -782.086631
G(298 K)=       -782.148118
SCF (THF) =     -782.443295254
SCF+D3 =        -782.439990562
Lowest Frequency = -276.0cm-1

C  -0.42267  0.30084  0.10455
C   0.13044  0.62639 -1.20374
C   1.03013  1.73648 -1.05918
C   1.11963  2.06023  0.33917
C   0.27644  1.14946  1.05890
Fe  1.74323  0.13016  0.00811
C   3.71936  0.15327  0.62939
C   3.00887 -0.86606  1.35898
C   2.51530 -1.81982  0.41080
C   2.88811 -1.38900 -0.90291
C   3.64464 -0.17067 -0.77023
C  -1.31422 -0.76632  0.45170
C  -1.99028 -1.58603 -0.46488
H   1.57386  2.22560 -1.86798
H   1.74343  2.83795  0.78063
H   0.13232  1.12520  2.13985
H  -0.11402  0.13209 -2.14424
H   1.89749 -2.68826  0.64476
H   2.64203 -1.89311 -1.83782
H   4.07518  0.40825 -1.58755
H   4.21559  1.02185  1.06261
H   2.87134 -0.90427  2.43977
H  -1.48294 -0.92456  1.52249
H  -2.36242 -2.55533 -0.12523
H  -1.69592 -1.56164 -1.51999
C  -3.78715  1.15258  0.48846
H  -3.52714  2.14621  0.86039
C  -3.91179 -0.77407 -0.86112
H  -4.10490 -1.37425 -1.75511
C  -4.58443 -0.98945  0.36099
C  -3.60154  0.71034 -0.93293
H  -4.38871  1.18719 -1.55692
H  -2.63849  0.99273 -1.38732
H  -5.08277 -1.91843  0.64994
C  -4.43693  0.15959  1.19843
H  -4.78117  0.23201  2.23243

2+(exo)
SCF  =          -782.428344215
H(0 K)=         -782.133699
H(298 K)=       -782.118722
G(298 K)=       -782.177267
SCF (THF) =     -782.483119490
SCF+D3 =        -782.476347585
Lowest Frequency = 26.8cm-1

C   0.46119  0.73094 -0.16238
C  -0.09658  0.99516  1.14174
C  -1.22285  1.88039  0.99982
C  -1.40085  2.14158 -0.40513
C  -0.38265  1.41343 -1.11283
Fe -1.64084  0.13553 -0.00618
C  -3.60519 -0.30401 -0.52507
C  -2.74030 -1.14360 -1.31046
C  -1.98017 -1.95869 -0.41425
C  -2.35152 -1.62278  0.92764
C  -3.36608 -0.60177  0.86521
C   1.67362 -0.06959 -0.52544
C   2.04088 -1.26932  0.41273
H  -1.83731  2.26984  1.81235
H  -2.17291  2.76774 -0.85375
H  -0.25880  1.37850 -2.19663
H   0.26876  0.59033  2.08617
H  -1.20520 -2.67065 -0.70230
H  -1.93231 -2.05589  1.83633
H  -3.86269 -0.13790  1.71775
H  -4.31217  0.42895 -0.91461
H  -2.66200 -1.14322 -2.39833
H   1.56191 -0.39342 -1.57290
H   1.96414 -2.23499 -0.11155
H   1.37898 -1.31809  1.29495
C   3.01033  0.84903 -0.42379
H   2.85026  1.88776 -0.74710
C   3.51612 -0.94776  0.86342
H   3.85555 -1.54318  1.72313
C   4.37368 -1.02197 -0.39271
C   3.42106  0.59015  1.04628
H   4.38980  1.05183  1.29238
H   2.66716  0.90619  1.78890
H   5.04220 -1.84848 -0.64653
C   4.06750  0.05128 -1.16336
H   4.41717  0.26603 -2.17614

TS1+(exo)
SCF  =          -782.392918147
H(0 K)=         -782.103642
H(298 K)=       -782.087454
G(298 K)=       -782.149082
SCF (THF) =     -782.444370784
SCF+D3 =        -782.441128057
Lowest Frequency = -279.7cm-1

C   3.61791  1.25881  0.39632
C   3.86168  0.82869 -0.89535
C   1.29141 -0.90165 -0.67198
C   1.95700 -1.73950  0.23434
C   3.93307 -1.03511  0.54433
C   3.73094  0.14591  1.28707
C   4.29926 -0.60633 -0.86801
C   0.47044  0.21224 -0.29953
C   0.05488  0.60683  1.03757
C  -0.81053  1.74818  0.93243
C  -1.01197  2.02908 -0.46401
C  -0.27513  1.05754 -1.22020
Fe -1.68659  0.14289 -0.00724
C  -3.53089 -0.03996  0.93488
C  -3.70477  0.22651 -0.46825
C  -3.09922 -0.85515 -1.20300
C  -2.57056 -1.78807 -0.25278
C  -2.81834 -1.28430  1.06410
H  -1.26122  2.28521  1.76752
H  -1.64070  2.81816 -0.87743
H  -0.23125  0.98990 -2.30803
H   0.37205  0.13916  1.96955
H  -2.01117 -2.69356 -0.49278
H  -2.51758 -1.75668  1.99945
H  -3.86651  0.59410  1.75581
H  -4.19830  1.09707 -0.90084
H  -3.05236 -0.94716 -2.28825
H   1.41204 -1.07867 -1.74649
H   2.32733 -2.70179 -0.13203
H   1.65709 -1.74481  1.28618
H   3.84630  1.44847 -1.79469
H   4.31659 -1.95659  0.99187
H   3.62264  0.19575  2.37368
H   3.37548  2.28111  0.69432
H   5.40849 -0.63353 -0.94706
H   3.92124 -1.23377 -1.68992

2+(exo)
SCF  =          -782.429810119
H(0 K)=         -782.135022
H(298 K)=       -782.120089
G(298 K)=       -782.178511
SCF (THF) =     -782.484506154
SCF+D3 =        -782.478350659
Lowest Frequency = 26.1cm-1

C   3.33926  1.07858  0.56012