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Bad vibrational frequency predictions

19 02 11 15 45

Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed

Calculated vibrational frequencies ("theory" in table) are calculated at PM6
Calculated values were scaled by 1.0624.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C4H10O Ethoxy ethane 27 B1 245 94 -151 2.609
CH3CH2OH Ethanol 1 A' 3653 2964 -689 1.232
CH3COOH Acetic acid 11 A' 657 547 -110 1.202
CH3OH Methyl alcohol 1 A' 3681 2931 -750 1.256
CH3COCH3 Acetone 12 torsion A2 77 -24 -101 -3.237
C2H6O2S Dimethyl sulfone 20 B1 262 56 -206 4.708
C2Cl6 hexachloroethane 4 A1u 61 -41 -102 -1.490
C2H2+ acetylene cation 4 Πg 572 895 323 0.639
CH3NH2 methyl amine 15 torsion A" 268 222 -46 1.205
C3H8 Propane 20 torsion B1 268 185 -83 1.450
CH2I2 Diiodomethane 3 A1 704 499 -205 1.410
HNCO Isocyanic acid 1 A' 3538 2979 -560 1.188
CS2- Carbon disulfide anion 3 B2 1159 -3809 -4968 -0.304
CH3SCH3 Dimethyl sulfide 11 torsion A2 175 94 -81 1.867
CH3SCH3+ dimethyl sulfide cation 15 B1 172 75 -97 2.285
CH3CHClCH3 Propane, 2-chloro- 15 A' 253 192 -61 1.315
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 170 -106 1.619
CH3COCl Acetyl Chloride 15 torsion A" 166 112 -54 1.487
C2F6 hexafluoroethane 4 torsion A1u 68 41 -27 1.668
C5H8 1,3-Butadiene, 2-methyl- 22 A' 196 301 105 0.651
CH3COCH2CH3 2-Butanone 31 torsion A" 201 120 -81 1.677
CH3COOCH3 methyl acetate 17 A' 303 249 -54 1.216
C2Br4 tetrabromoethene 9 B2u 119 86 -33 1.378
C10H8 naphthalene 13 Au 195 158 -37 1.231
C6H5CHO benzaldehyde 36 torsion A" 111 77 -34 1.439
CH3CH2CH2Br n-propyl bromide 27 torsion A" 133 88 -45 1.514
CH3CH2CH2CH3 Butane 5 Ag 1442 462 -980 3.118
CH2CHCHCH2 1,3-Butadiene 13 torsion Au 162 56 -106 2.894
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 823 -621 1.755
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1358 728 0.464
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2894 2692 0.070
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 2828 2705 0.043
CH3OCHO methyl formate 18 torsion A" 130 -18 -148 -7.055
C5H12 Pentane 22 A2 210 169 -41 1.239
C4H5N Pyrrole 1 A1 3531 3017 -514 1.170
CHSNH2 thioformamide 1 A' 3481 2989 -492 1.165
CH3OCH3 Dimethyl ether 15 torsion B1 242 192 -50 1.259
C2F4 Tetrafluoroethylene 4 torsion Au 190 296 106 0.641
C2F4 Tetrafluoroethylene 8 B2u 1337 816 -521 1.639
C2F4 Tetrafluoroethylene 11 B3g 551 427 -124 1.292
CH3CH2CHO Propanal 24 torsion A" 135 -11 -146 -11.890
C4H9N Pyrrolidine 19 A' 299 212 -87 1.408
C4H8O2 1,4-Dioxane 10 Ag 424 344 -80 1.231
C4H8O2 1,4-Dioxane 19 Au 288 177 -111 1.627
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 24 A" 144 -37 -181 -3.929
C2Cl4 Tetrachloroethylene 2 Ag 447 258 -189 1.733
C2Cl4 Tetrachloroethylene 4 Au 110 -252 -362 -0.437
C2Cl4 Tetrachloroethylene 8 B2u 908 1453 545 0.625
C2Cl4 Tetrachloroethylene 12 B3u 288 -361 -649 -0.798
C3H4N2 1H-Imidazole 1 A' 3517 3005 -512 1.170
CF2O+ Carbonic difluoride cation 3 A1 530 430 -100 1.234
CF3CHF2 pentafluoroethane 18 torsion A" 75 46 -29 1.648
NH2CN cyanamide 5 torsion A' 408 824 416 0.495
NH2CN cyanamide 7 A" 3480 2958 -522 1.177
CH2FCH2CH3 1-Fluoropropane 27 A 141 88 -53 1.606
C5H12 Propane, 2,2-dimethyl- 4 A2 198 136 -62 1.452
C2H3NO3 Oxamic acid 16 A" 984 773 -211 1.272
C2H3NO3 Oxamic acid 18 A" 745 549 -196 1.358
CH2ClCH2CH3 Propane, 1-chloro- 27 torsion A" 119 88 -31 1.347
CH3OC2H5 Ethane, methoxy- 29 A" 248 89 -159 2.781
CH2ClCHCHCH3 2-Butene, 1-chloro- 29 A 151 80 -71 1.880
P(CH3)3 trimethylphosphine 22 E 259 118 -141 2.202
CH3CCl2CH3 Propane, 2,2-dichloro- 14 A2 260 192 -68 1.355
CH3ONO Methyl nitrite 15 torsion A" 186 21 -165 8.858
CH3SSCH3 Disulfide, dimethyl 11 A 240 192 -48 1.253
CH3PHCH3 dimethylphosphine 24 A" 184 114 -70 1.619
CH2CHCH2F Allyl Fluoride 21 torsion A" 164 43 -121 3.843
CH2CHCH2F Allyl Fluoride 21 A 108 49 -59 2.200
GaAs Gallium arsenide 1 Σ 209 358 149 0.584
LiOH lithium hydroxide 1 Σ 3688 2519 -1168 1.464
C3H5+ Allyl cation 12 B1 283 436 153 0.650
CH3OO methylperoxy radical 12 torsion A" 170 22 -148 7.645
CH2+ methylene cation 2 A1 968 345 -624 2.811
C4H9N Cyclobutylamine 22 A" 3411 2985 -426 1.143
C4H9N Cyclobutylamine 36 A" 240 95 -145 2.527
SF6 Sulfur Hexafluoride 6 T2u 347 262 -85 1.324
CH2OH Hydroxymethyl radical 1 A 3650 2948 -702 1.238
CH2OH Hydroxymethyl radical 8 torsion A 482 780 298 0.618
SO2F2 Sulfuryl fluoride 3 A1 544 448 -96 1.215
SO2F2 Sulfuryl fluoride 6 B1 885 712 -173 1.244
SO2F2 Sulfuryl fluoride 9 B2 553 413 -140 1.337
C3H4 cyclopropene 11 B1 569 900 331 0.632
HNCS Isothiocyanic acid 4 A' 615 454 -161 1.356
HO2 Hydroperoxy radical 1 A' 3436 2711 -725 1.267
SiH2Cl2 dichlorosilane 4 A1 188 144 -44 1.301
CH2CHO Vinyloxy radical 12 torsion A" 404 144 -260 2.811
CH2Cl chloromethyl radical 4 B1 402 843 441 0.477
HNC hydrogen isocyanide 1 Σ 3653 3050 -603 1.198
HNC+ hydrogen isocyanide cation 1 Σ 3365 2730 -635 1.233
TeO2 Tellurium Dioxide 2 A1 282 203 -79 1.387
ClFO3 Perchloryl fluoride 6 E 405 314 -91 1.289
SiO2 silicon dioxide 2 Σu 1416 416 -1000 3.403
BF3 Borane, trifluoro- 2 A2" 691 516 -175 1.338
H2SO4 Sulfuric acid 7 A 379 264 -114 1.432
H2SO4 Sulfuric acid 13 B 558 463 -95 1.204
HNO3 Nitric acid 1 A' 3550 2739 -811 1.296
SOCl2 thionyl chloride 4 A' 194 150 -44 1.294
SbF3 Antimony Trifluoride 4 E 215 162 -53 1.329
SF4 Sulfur tetrafluoride 6 B1 865 712 -153 1.215
IF5 pentafluoroiodine 4 B1 276 170 -106 1.621
AlH3 aluminum trihydride 1 A1' 1900 2741 841 0.693
AsF3 Arsenic trifluoride 4 E 262 186 -76 1.412
BeF2 Beryllium fluoride 3 Πu 343 284 -59 1.206
HSO3F Fluorosulfonic acid 1 A 3602 2616 -986 1.377
HSO3F Fluorosulfonic acid 8 A 551 450 -101 1.223
ClF3 Chlorine trifluoride 4 B1 328 260 -68 1.262
Cl2O Dichlorine monoxide 3 B2 686 -1804 -2490 -0.380
NH2OH hydroxylamine 1 A' 3650 2986 -663 1.222
H3BO3 Boric acid 9 E' 432 351 -81 1.230
GeCl2 Germanium dichloride 2 A1 160 116 -44 1.381
N2O3 Dinitrogen trioxide 6 A' 241 533 292 0.452
C2 Carbon diatomic 1 Σg 1827 2627 799 0.696
C3 carbon trimer 3 Πu 63 453 389 0.140
Ga2H6 digallane 16 B3u 1976 2562 586 0.771
Ga2H6 digallane 18 B3u 671 449 -222 1.496
C4 Carbon tetramer 4 Πg 323 661 338 0.488
C4 Carbon tetramer 5 Πu 160 344 184 0.465
P4 Phosphorus tetramer 1 A1 601 997 396 0.602
BH3CO Borane carbonyl 1 A1 2380 2977 597 0.800
P2H4 Diphosphine 1 A 2296 2907 611 0.790
P2H4 Diphosphine 6 A 437 688 251 0.635
SeF4 Selenium tetrafluoride 4 A1 156 50 -106 3.148
SiHF3 trifluorosilane 2 A1 858 653 -205 1.314
SiHF3 trifluorosilane 6 E 306 712 406 0.430
F3PO Phosphoryl fluoride 6 E 336 218 -118 1.543
HSiBr monobromosilylene 3 A' 413 330 -83 1.251
GaH3 Gallium trihydride 3 E' 1933 2522 588 0.767
BeH beryllium monohydride 1 Σ 1987 2847 861 0.698
XeF2 Xenon difluoride 2 Σu 560 364 -196 1.538
SiH2D2 silane-d2 6 B1 2183 1623 -560 1.345
SiH2F2 difluorosilane 3 A1 870 692 -177 1.256
GeF2 Germanium difluoride 2 A1 263 187 -76 1.409
CrH Chromium hydride 1 Σ 1534 4258 2724 0.360
PH phosphorus monohydride 1 Σ 2276 2907 630 0.783
PH phosphorus monohydride 1 Σ 2319 2917 598 0.795
MgH magnesium monohydride 1 Σ 1432 2289 857 0.626
BClF2 Chlorodifluoroborane 4 B1 604 493 -111 1.224
SiBr+ Silicon monobromide cation 1 Σ 532 404 -128 1.317
NH4+ ammonium cation 3 T2 3343 2841 -502 1.177
SiF3 Silicon trifluoride radical 2 A1 406 125 -281 3.260
GeF Germanium monofluoride 1 Σ 809 674 -135 1.200
HDO Water-d1 1 A' 3707 2712 -995 1.367
B4H10 Tetraborane(10) 11 A1 785 575 -210 1.365
B4H10 Tetraborane(10) 23 B1 1196 974 -222 1.228
B4H10 Tetraborane(10) 33 B2 1064 873 -191 1.219
AlCN Aluminum monocyanide 3 Π 132 323 191 0.408
OBrO Bromine dioxide radical 2 A1 312 232 -80 1.346
H3AlO3 Aluminum hydroxide 6 E' 3752 2704 -1049 1.388
AlN Aluminum nitride 1 Σ 747 1471 724 0.508
H2POH Phosphinous acid 9 A" 375 192 -183 1.954
Mg2 Magnesium diatomic 1 Σg 48 589 541 0.081
ClOF3 Chlorine trifluoride oxide 6 A' 224 147 -77 1.522
ClOF3 Chlorine trifluoride oxide 8 A" 499 285 -214 1.753
Al2 Aluminum diatomic 1 Σg 284 550 266 0.516
ZnCH3 Zinc monomethyl 6 E 315 848 533 0.372
HCNH+ N-protonated HCN 2 Σ 3188 2742 -446 1.163
ONNO NO dimer 2 A1 239 966 726 0.248
HOSH hydrogen thioperoxide 6 A 445 348 -97 1.279
ClONO chlorine nitrite 5 A' 270 118 -152 2.288
KrH+ Protonated Krypton 1 Σ 2398 3121 724 0.768
HSO3 Hydroxysulfonyl radical 6 A 538 400 -138 1.345
ZnCH2 Zinc methylene 5 B2 3047 2551 -496 1.194
ONONO Nitrosyl nitrite 9 B2 380 657 277 0.579
CH3Li methyl lithium 3 A1 530 921 391 0.576
CH3Li methyl lithium 6 E 409 668 260 0.611
CH3SiH3 methyl silane 6 torsion A2 187 144 -43 1.301
CF2I2 difluorodiiodomethane 5 A2 250 187 -63 1.334
NaOH sodium hydroxide 3 torsion Π 300 520 220 0.577
SiF2 Silicon difluoride 1 A1 855 559 -296 1.528
CF3OH trifluoromethanol 1 A' 3675 2665 -1010 1.379
Si2H6 disilane 12 Eu 379 266 -113 1.427
C2H- Ethynyl anion 2 Σ 1771 2335 564 0.758
CF3 Trifluoromethyl radical 2 A1 701 576 -125 1.218
HOCO Hydrocarboxyl radical 5 A' 620 484 -136 1.281
HCO Formyl radical 3 A' 1081 789 -292 1.370
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 60 -204 4.402
C6H8 (Z)-hexa-1,3,5-triene 36 B2 243 391 148 0.621
SO2F2 Sulfuryl fluoride 4 A1 385 272 -113 1.415
CHCl2 dichloromethyl radical 4 A' 190 337 147 0.565
CHOCHCHCH3 2-Butenal 25 A" 295 236 -59 1.248
CHOCHCHCH3 2-Butenal 27 A" 122 58 -64 2.097
CH2CH2OH 2-hydroxy ethyl radical 1 A' 3626 2954 -671 1.227
CH3CSCH3 Thioacetone 17 B1 153 81 -73 1.899
HNC hydrogen isocyanide 3 Π 477 791 314 0.603
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 221 -2739 13.366
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1348 622 0.538
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 806 -2204 3.736
C4H10O Ethoxy ethane 28 B1 126 69 -57 1.829
CH3CONH2 Acetamide 2 A 3450 3000 -450 1.150
CH3CH2OH Ethanol 20 torsion A" 251 119 -132 2.115
CH3COOH Acetic acid 18 torsion A" 93 -53 -146 -1.751
C2Cl6 hexachloroethane 12 Eu 169 106 -63 1.601
CH3SH+ Methanethiol cation 12 A" 178 -37 -215 -4.786
CH3CH2Cl Ethyl chloride 18 torsion A" 251 179 -72 1.401
CH3CHO Acetaldehyde 15 torsion A" 150 76 -74 1.962
CH3CHO+ acetaldehyde cation 15 A" 145 87 -58 1.659
CHONH2 formamide 1 A' 3564 3017 -547 1.181
CH3CH(CH3)CH3 Isobutane 24 E 280 179 -101 1.564
CH3CHCl2 Ethane, 1,1-dichloro- 18 torsion A" 274 193 -81 1.421
N(CH3)3 Trimethylamine 22 E 281 172 -109 1.630
C5H8 1,3-Butadiene, 2-methyl- 32 A" 153 126 -27 1.211
CHOCH(CH3)CH3 Propanal, 2-methyl- 19 A' 212 172 -40 1.232
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 49 -26 1.522
CH3COCH2CH3 2-Butanone 32 torsion A" 106 60 -46 1.781
CHClCCl2 Trichloroethylene 9 A' 178 133 -45 1.340
CH3COOCH3 methyl acetate 27 torsion A" 110 -59 -169 -1.870
CF2CCl2 difluorodichloroethylene 6 A2 167 139 -28 1.205
C6H4O2 parabenzoquinone 30 B3u 109 41 -68 2.675
CH3CH2CH2CH3 Butane 34 Bu 1009 2923 1914 0.345
CH2CHCHO Acrolein 18 torsion A" 157 65 -92 2.422
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 A 125 48 -77 2.627
C2H5CN ethyl cyanide 21 torsion A" 222 151 -71 1.472
C3H6O 2-Propen-1-ol 23 A 277 124 -153 2.235
CH2ClCHO chloroacetaldehyde 15 torsion A 27 52 25 0.516
C2H2O2 Ethanedial 7 torsion Au 127 -27 -154 -4.758
C4H4S Thiophene 14 B1 452 371 -81 1.217
C6H14 Hexane 26 Au 216 169 -47 1.278
C6H14 Hexane 38 Bg 208 163 -45 1.277
C5H11N Piperidine 45 A" 254 194 -60 1.310
H2POH Phosphinous acid 7 A" 2278 2899 621 0.786
ClOF3 Chlorine trifluoride oxide 4 A' 482 284 -198 1.695
HCCOH ethynol 2 A' 3340 2711 -629 1.232
XeH+ Xenon, protonated 1 Σ 2187 6 -2182 378.202
HNB hydrogen nitrogen boron 1 Σ 3694 3057 -637 1.208
ScH3 Scandium trihydride 3 E' 1488 2515 1028 0.591
NH2NN+ hydrazoic acid, protonated 1 A' 3170 2748 -422 1.153
HSiF fluorosilylene 2 A' 861 687 -174 1.253
SNO Nitrogen oxide sulfide 3 A' 792 427 -366 1.857
ONNO NO dimer 6 B2 429 839 410 0.512
INO Nitrosyl iodide 2 A' 216 407 191 0.530
HOSH hydrogen thioperoxide 1 A 3626 2853 -772 1.271
NNOH+ Nitrous Oxide, O-protonated 1 A' 3331 2645 -686 1.259
ZnCH2 Zinc methylene 2 A1 1342 1072 -269 1.251
ONONO Nitrosyl nitrite 5 A2 210 163 -47 1.291
SiH5+ Silane, protonated 1 A' 3694 5069 1375 0.729
CH3OCH3 Dimethyl ether 11 torsion A2 203 148 -55 1.373
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 torsion A2 193 15 -178 12.988
C2F4 Tetrafluoroethylene 5 B1u 1186 825 -361 1.437
CH3NHCH3 Dimethylamine 13 A' 230 185 -45 1.245
C4H8O2 Ethyl acetate 34 A" 136 86 -50 1.574
C5H8 Cyclopentene 18 torsion A' 254 116 -138 2.195
C2H2O4 Oxalic Acid 13 Bu 3472 2653 -819 1.309
C2H2O4 Oxalic Acid 18 Bu 264 179 -85 1.477
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5 A1 173 136 -37 1.270
N2H4 Hydrazine 1 A 3398 2986 -412 1.138
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 5 A1 169 128 -41 1.319
C2H5F fluoroethane 18 torsion A" 243 149 -94 1.632
CF2O Carbonic difluoride 4 B1 774 641 -133 1.207
C6F6 hexafluorobenzene 8 B2g 205 156 -49 1.312
NH2CN cyanamide 1 A' 3420 2973 -447 1.150
CHF2CH2F Ethane, 1,1,2-trifluoro 18 A 117 47 -70 2.466
CH2FCH2CH3 1-Fluoropropane 27 torsion A" 129 81 -48 1.588
C2H3NO3 Oxamic acid 12 A' 687 570 -117 1.205
C2H3NO3 Oxamic acid 21 A" 162 -31 -193 -5.175
C3H6O Oxetane 18 B1 90 220 130 0.408
C3O2 Carbon suboxide 7 Πu 61 195 134 0.314
CH2ClCH2CH3 Propane, 1-chloro- 27 A 132 95 -37 1.389
CH2CHOH ethenol 1 A' 3634 2981 -652 1.219
C5H8 1,4-Pentadiene 16 A 137 290 153 0.472
CH3CCl2CH3 Propane, 2,2-dichloro- 20 B1 288 211 -77 1.363
CCl3I trichloroiodomethane 6 E 188 141 -47 1.336
C5H6S Thiophene, 3-methyl- 28 A" 464 378 -86 1.229
CH3SSCH3 Disulfide, dimethyl 12 A 134 98 -36 1.367
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 torsion A" 138 84 -54 1.635
C6H8 (E)-hexa-1,3,5-triene 24 Bg 217 81 -136 2.695
SO2 Sulfur dioxide 2 A1 518 239 -279 2.170
C2Cl2 dichloroacetylene 4 Πg 333 824 491 0.404
C2Cl2 dichloroacetylene 5 Πu 172 -320 -492 -0.538
C2Cl2+ dichloroacetylene cation 4 Πg 318 -322 -639 -0.988
LiH Lithium Hydride 1 Σ 1360 2126 766 0.640
HClO4 perchloric acid 12 A" 191 -151 -342 -1.264
H2SO4 Sulfuric acid 9 B 3567 2613 -954 1.365
H2SO4 Sulfuric acid 14 B 506 369 -137 1.373
H2O+ water cation 1 A1 3213 2767 -445 1.161
F2SO Thionyl Fluoride 4 A' 378 280 -98 1.349
F2SO Thionyl Fluoride 6 A" 393 241 -152 1.629
SbF3 Antimony Trifluoride 2 A1 250 201 -49 1.246
SF4 Sulfur tetrafluoride 3 A1 532 359 -173 1.484
SiF4 Silicon tetrafluoride 1 A1 800 610 -190 1.312
SiF4 Silicon tetrafluoride 4 T2 389 260 -129 1.498
IF5 pentafluoroiodine 8 E 324 172 -152 1.887
SeF6 Selenium hexafluoride 5 T2g 405 190 -215 2.136
AsF5 Arsenic pentafluoride 1 A1' 734 548 -186 1.339
AsF5 Arsenic pentafluoride 3 A2" 787 637 -150 1.235
AsF5 Arsenic pentafluoride 7 E' 123 70 -53 1.765
D2O Deuterium oxide 1 A1 2671 1974 -697 1.353
HSO3F Fluorosulfonic acid 9 A 518 394 -124 1.316
HSO3F Fluorosulfonic acid 11 A 390 266 -124 1.468
BrF5 bromine pentafluoride 3 A1 369 104 -265 3.550
BrF5 bromine pentafluoride 9 E 237 82 -155 2.892
ClF3 Chlorine trifluoride 3 A1 328 172 -156 1.911
HOCl hypochlorous acid 1 A' 3609 2757 -853 1.309
NH2OH hydroxylamine 2 A' 3294 2778 -516 1.186
PH3 Phosphine 3 E 2328 2929 601 0.795
CH3OH2+ Methanol, protonated 10 A" 3605 2780 -825 1.297
ClSSCl Disulfur dichloride 6 B 244 188 -56 1.301
HBr+ hydrogen bromide cation 1 Σ 2347 1199 -1148 1.957
GeCl4 Germanium Tetrachloride 2 E 134 101 -33 1.331
S8 Octasulfur 8 E2 152 118 -34 1.287
SCl2 Sulfur dichloride 2 A1 208 152 -56 1.369
SF5 Sulfur pentafluoride 3 A1 554 370 -184 1.498
SF5 Sulfur pentafluoride 9 E 387 271 -117 1.431
GaP Gallium monophosphide 1 Σ 284 1355 1072 0.209
C2- carbon diatomic anion 1 Σg 1758 2550 792 0.689
LiO2 Lithium dioxide 3 B2 509 -217 -726 -2.347
Ga2H6 digallane 1 Ag 2000 2566 566 0.780
CaOH Calcium monohydroxide 3 Π 353 -534 -887 -0.661
NaLi lithium sodium 1 Σ 256 427 171 0.600
P2H4 Diphosphine 8 B 2296 2911 615 0.789
PI3 Phosphorus triiodide 3 E 325 552 227 0.589
F3PO Phosphoryl fluoride 3 A1 472 327 -145 1.444
F3PO Phosphoryl fluoride 5 E 482 369 -113 1.306
SiH3NH2 Silane, amino 10 A" 3547 2975 -572 1.192
FSSF Difluorodisulfane 4 torsion A 183 134 -49 1.367
SF5Cl sulfur chloropentafluoride 5 B1 504 389 -115 1.295
SF5Cl sulfur chloropentafluoride 9 E 592 469 -123 1.263
SiH2F2 difluorosilane 7 B1 730 606 -124 1.204
BF2 Boron difluoride radical 2 A1 525 381 -144 1.376
HSSSH trisulfane 5 A' 240 163 -77 1.476
N(SiH3)3 trisilylamine 18 E' 190 157 -33 1.211
AlH aluminum monohydride 1 Σ 1625 2624 999 0.619
MgH+ magnesium monohydride cation 1 Σ 1635 2400 766 0.681
AlH2 aluminum dihydride 3 B2 1807 2700 893 0.669
HS2 Thiosulfeno radical 3 A' 596 476 -120 1.252
SiF3 Silicon trifluoride radical 4 E 290 230 -60 1.261
HDO Water-d1 2 A' 2727 2006 -721 1.359
HBNH Boranimine 1 Σ 3711 3210 -501 1.156
ClOO chloroperoxy radical 3 A' 201 395 193 0.510
B4H10 Tetraborane(10) 19 A2 662 395 -267 1.675
B4H10 Tetraborane(10) 36 B2 236 394 158 0.598
BH3PH3 borane phosphine 1 A1 2401 3003 602 0.800
SSO Disulfur monoxide 3 A' 380 265 -115 1.437
OPCl Phosphorus oxychloride 2 A' 308 506 198 0.609
GeH2- germylene anion 1 A1 1670 2582 912 0.647
Na2 Sodium diatomic 1 Σg 158 61 -97 2.584
TiCl4 Titanium tetrachloride 3 T2 498 414 -84 1.202
C2Cl2+ dichloroacetylene cation 5 Πu 233 -98 -331 -2.378
HClO4 perchloric acid 1 A' 3557 2509 -1048 1.417
SiO2 silicon dioxide 3 Πu 273 -437 -709 -0.624
BF3 Borane, trifluoro- 4 E' 480 329 -151 1.459
PF5 Phosphorus pentafluoride 4 A2" 575 449 -126 1.281
PF5 Phosphorus pentafluoride 8 E" 520 401 -119 1.298
NH3 Ammonia 3 E 3444 3016 -428 1.142
H2SO4 Sulfuric acid 1 A 3563 2626 -937 1.357
H2SO4 Sulfuric acid 6 A 422 329 -93 1.282
H2SO4 Sulfuric acid 8 A 224 182 -42 1.229
PCl3 Phosphorus trichloride 4 E 198 161 -37 1.231
H2O2 Hydrogen peroxide 1 A 3599 2833 -766 1.270
H2O2 Hydrogen peroxide 5 B 3608 2823 -785 1.278
N2 Nitrogen diatomic 1 Σg 1733 2393 660 0.724
H2O Water 3 B2 3756 2687 -1069 1.398
HNO2 Nitrous acid 1 A' 3591 2764 -827 1.299
HN3 hydrogen azide 1 A' 3340 2909 -431 1.148
PF3 Phosphorus trifluoride 2 A1 487 340 -147 1.432
PF3 Phosphorus trifluoride 4 E 344 254 -90 1.355
GeF4 Germanium tetrafluoride 2 E 203 154 -49 1.320
TiF4 Titanium tetrafluoride 2 E 185 142 -43 1.306
IF5 pentafluoroiodine 9 E 189 113 -76 1.674
SeF6 Selenium hexafluoride 4 T1u 437 233 -204 1.876
AsF3 Arsenic trifluoride 2 A1 337 221 -116 1.528
AsF3 Arsenic trifluoride 4 E 262 186 -76 1.412
AsF5 Arsenic pentafluoride 2 A1' 644 515 -129 1.251
AsF5 Arsenic pentafluoride 5 E' 811 625 -186 1.297
AsF5 Arsenic pentafluoride 6 E' 372 197 -175 1.890
BrF3 Bromine trifluoride 3 A1 242 128 -114 1.893
D2O Deuterium oxide 3 B2 2788 1971 -817 1.414
HSO3F Fluorosulfonic acid 7 A 562 455 -107 1.235
LiF lithium fluoride 1 Σ 896 655 -241 1.367
BrF5 bromine pentafluoride 4 B1 312 164 -148 1.908
BrF5 bromine pentafluoride 8 E 415 169 -246 2.462
ClF3 Chlorine trifluoride 6 B2 442 305 -137 1.449
SO2Cl2 Sulfuryl chloride 4 A1 218 146 -72 1.489
NH2OH hydroxylamine 7 A" 3359 2949 -410 1.139
PH3 Phosphine 1 A1 2323 2933 610 0.792
ZnCl Zinc monochloride 1 Σ 388 929 541 0.417
SiHCl3 Trichlorosilane 3 A1 254 211 -43 1.205
Cl3PO Phosphoryl chloride 6 E 187 151 -36 1.239
SiCl4 Silane, tetrachloro- 2 E 150 118 -32 1.271
H3BO3 Boric acid 6 E' 3706 2617 -1089 1.416
N2O4 Dinitrogen tetroxide 4 torsion Au 82 20 -62 4.005
SF5 Sulfur pentafluoride 8 E 525 388 -137 1.354
NH2Cl chloramine 5 A" 3380 2920 -460 1.157
C3O Tricarbon monoxide 5 Π 109 295 186 0.370
Al2H6 dialane 8 B1u 1259 2028 768 0.621
Al2H6 dialane 12 B2u 1935 2779 844 0.696
SiP Silicon monophosphide 1 Σ 611 1187 576 0.515
Ga2H6 digallane 17 B3u 1273 1003 -270 1.269
CaOH Calcium monohydroxide 1 Σ 3847 2534 -1313 1.518
S3 Sulfur trimer 2 A1 281 207 -74 1.356
BH3CO Borane carbonyl 5 E 2444 3068 624 0.797
NI3 Nitrogen triiodide 3 E 354 689 335 0.514
P2H4 Diphosphine 2 A 2281 2907 626 0.785
H2S2 Disulfane 4 torsion A 417 328 -89 1.272
SeF4 Selenium tetrafluoride 9 B2 409 336 -73 1.218
SiHF3 trifluorosilane 3 A1 425 314 -111 1.355
DO Hydroxyl-d 1 Σ 2632 2043 -589 1.288
SiH3NH2 Silane, amino 1 A' 3445 3029 -416 1.137
FSSF Difluorodisulfane 6 B 320 229 -91 1.396
XeF2 Xenon difluoride 3 Πu 213 53 -160 4.040
PH2 Phosphino radical 1 A1 2310 2921 611 0.791
GeH3 Germyl radical 2 A1 663 516 -147 1.286
BH Boron monohydride 1 Σ 2269 2976 707 0.762
BH+ boron monohydride cation 1 Σ 2153 2808 655 0.767
DOCl Hypochlorous acid-d 1 A' 2666 2004 -662 1.330
KrF2 Krypton difluoride 3 Πu 235 103 -132 2.279
BH3NH3 borane ammonia 2 A1 2299 3004 705 0.765
SiH2D2 silane-d2 8 B2 1601 2245 644 0.713
SF5Cl sulfur chloropentafluoride 3 A1 603 491 -112 1.228
AlF2Cl Aluminum chloride difluoride 6 B2 200 157 -43 1.275
HPO Hydrogen phosphorus oxide 1 A' 2095 2783 688 0.753
SiH2F2 difluorosilane 4 A1 323 245 -78 1.319
PF2 Phosphorus difluoride 2 A1 366 288 -78 1.269
HSiCl Chlorosilylene 2 A' 807 538 -269 1.500
HOF Hypofluorous acid 1 A' 3578 2803 -774 1.276
BH2NH2 Boranamine 1 A1 3451 3036 -415 1.137
BH2NH2 Boranamine 9 B2 3534 3127 -407 1.130
SiF3 Silicon trifluoride radical 1 A1 835 567 -268 1.473
SiF3 Silicon trifluoride radical 3 E 959 777 -181 1.233
SiF3+ Silicon trifluoride cation 3 E' 1160 840 -320 1.381
BF4- tetrafluoroboron anion 4 T2 524 417 -107 1.257
FHF- Hydrogen difluoride anion 3 Πu 1286 843 -444 1.526
B4H10 Tetraborane(10) 12 A1 559 206 -353 2.715
BH3PH3 borane phosphine 7 E 2426 3112 686 0.779
OPCl Phosphorus oxychloride 3 A' 492 322 -170 1.528
S2N2 Disulfur dinitride 6 B3u 474 255 -219 1.858
ClOF3 Chlorine trifluoride oxide 9 A" 412 147 -265 2.795
SiCl3 trichlorosilyl radical 1 A1 470 369 -101 1.274
NH2NN+ hydrazoic acid, protonated 7 A" 3280 2762 -518 1.187
H2CNCN cyanamide, methylene 3 A' 2208 2830 622 0.780
ONNO NO dimer 3 A1 135 278 144 0.484
ONNO NO dimer 4 torsion A2 117 -325 -442 -0.361
ClONO chlorine nitrite 4 A' 406 715 309 0.568
ZnCH2 Zinc methylene 6 B2 544 445 -99 1.221
C60 Buckminsterfullerene 2 Ag 498 1709 1211 0.291
C4H4 cyclobutadiene 11 B2g 531 953 422 0.557
BeO beryllium oxide 1 Σ 1435 1962 528 0.731
NaOH sodium hydroxide 1 Σ 3637 2588 -1049 1.406
SiF2+ Silicon difluoride cation 2 A1 350 207 -143 1.692
C3H5+ Allyl cation 9 A2 603 421 -182 1.432
SnH4 Stannane 1 A1 1908 2578 670 0.740
SnH4 Stannane 3 T2 1905 2589 683 0.736
HOCO Hydrocarboxyl radical 1 A' 3316 2622 -694 1.265
HOCO Hydrocarboxyl radical 1 A' 3636 2691 -945 1.351
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 27 -331 13.081
HCCN cyanomethylene 5 Π 129 467 338 0.276
CHF2 difluoromethyl radical 3 A' 949 547 -402 1.735
ClNO Nitrosyl chloride 3 A' 332 520 188 0.639
SO2F2 Sulfuryl fluoride 5 A2 388 287 -101 1.352
SO2F2 Sulfuryl fluoride 7 B1 539 441 -98 1.222
HNCS Isothiocyanic acid 5 A' 469 236 -233 1.988
CCl3 Trichloromethyl radical 2 A1 251 170 -81 1.476
CH2CHO Vinyloxy radical 11 A" 557 862 305 0.646
CH2Cl+ chloromethyl cation 5 B2 3109 2706 -403 1.149
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 723 -723 2.001
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2880 2629 0.087
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 89 -2921 33.816
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 2802 2039 0.272
C5H11N Piperidine 24 A' 404 329 -75 1.227
C2F4 Tetrafluoroethylene 2 Ag 778 477 -301 1.630
C2F4 Tetrafluoroethylene 6 B1u 558 400 -158 1.394
C3F6 hexafluoropropene 21 A" 60 -20 -80 -2.950
CH3CH2CHO Propanal 23 A" 220 139 -81 1.582
CH3NHCH3 Dimethylamine 24 torsion A" 257 142 -115 1.804
CH3NHCH3 Dimethylamine 24 torsion A" 257 142 -115 1.804
C2Cl4 Tetrachloroethylene 3 Ag 237 -776 -1013 -0.305
N2H4 Hydrazine 6 A 780 1213 433 0.643
CH3CHFCH3 2-Fluoropropane 15 A' 262 163 -99 1.608
CH3CHFCH3 2-Fluoropropane 27 A" 243 133 -110 1.831
CH3CF3 Ethane, 1,1,1-trifluoro- 6 torsion A2 225 131 -94 1.713
C4H6O2 2,3-Butanedione 16 torsion Au 48 -69 -117 -0.695
C4H6O2 2,3-Butanedione 21 torsion Bg 240 -50 -290 -4.818
CH2FCH2CH3 1-Fluoropropane 26 A 213 166 -47 1.284
F2CCCF2 tetrafluoroallene 11 E 90 142 52 0.633
CH2CO Ketene 5 B1 588 964 376 0.610
C2H3NO3 Oxamic acid 15 A' 328 211 -117 1.554
C2H3NO3 Oxamic acid 17 A" 815 619 -196 1.317
CI4 tetraiodomethane 2 E 90 65 -25 1.391
CH2ClCH2CH3 Propane, 1-chloro- 26 A" 240 162 -78 1.480
CH3OC2H5 Ethane, methoxy- 30 A" 115 65 -50 1.757
CH3COF Acetyl fluoride 15 torsion A" 123 74 -49 1.665
CH2CHCHClCH3 1-Butene, 3-chloro- 29 A 245 178 -67 1.379
C5H8 1,4-Pentadiene 17 torsion A 102 43 -59 2.374
C5H8 1,4-Pentadiene 17 torsion A 102 43 -59 2.374
CH2ClCHCHCH3 2-Butene, 1-chloro- 30 A 82 45 -37 1.834
C2H4F2 1,2-difluoroethane 10 torsion Au 117 63 -54 1.867
C2H4F2 1,2-difluoroethane 10 A 147 81 -66 1.821
CH3ONO Methyl nitrite 10 A' 346 256 -90 1.353
CH3PHCH3 dimethylphosphine 13 A' 191 128 -63 1.489
C2F2 difluoroacetylene 4 Πg 270 169 -101 1.600
C6H8 (E)-hexa-1,3,5-triene 19 Au 90 37 -53 2.430
C3H4O2 β–Propiolactone 21 A" 113 212 99 0.532
C4H10O Ethoxy ethane 19 A2 230 98 -132 2.356
C2H2+ acetylene cation 1 Σg 3306 2858 -448 1.157
HCN+ hydrogen cyanide cation 1 Σ 3050 2636 -414 1.157
C3H8 Propane 14 torsion A2 216 141 -75 1.534
CH2I2 Diiodomethane 4 A1 285 108 -177 2.629
CH2I2 Diiodomethane 7 B1 896 670 -226 1.338
C2H5Br Ethyl bromide 18 torsion A" 247 190 -57 1.300
CH2NOH formaldoxime 1 A' 3650 2920 -730 1.250
CH3CH(CH3)CH3 Isobutane 12 A2 198 138 -60 1.440
N(CH3)3 Trimethylamine 11 A2 255 143 -112 1.786
C3H6O Propylene oxide 24 torsion A 200 92 -108 2.166
C(CH3)3SH 2-Propanethiol, 2-methyl- 37 A" 235 196 -39 1.201
C(CH3)3SH 2-Propanethiol, 2-methyl- 39 A" 190 143 -47 1.333
C3F8 perfluoropropane 13 A2 276 226 -50 1.223
CH2ClCHClCH3 Propane, 1,2-dichloro- 27 A 108 85 -23 1.275
CH2BrCH2Br Ethane, 1,2-dibromo- 10 torsion Au 118 86 -32 1.366
CH3CH2CH2Br n-propyl bromide 26 A" 232 164 -68 1.414
C3H6O 2-Propen-1-ol 24 A 188 78 -110 2.424
C5H12 Pentane 23 A2 131 77 -54 1.701
C5H12 Pentane 32 B1 215 164 -51 1.311
F3- trifluoride anion 2 Σu 550 -285 -835 -1.929
H2POH Phosphinous acid 1 A' 3644 2904 -739 1.255
ClOF3 Chlorine trifluoride oxide 5 A' 319 206 -113 1.550
HCCOH ethynol 1 A' 3501 3065 -436 1.142
CHFCl Chlorofluoromethyl radical 6 A 540 415 -125 1.302
ScH Scandium monohydride 1 Σ 1547 2438 891 0.635
C5H6 Propellane 9 A2" 615 507 -108 1.213
H2CNCN cyanamide, methylene 4 A' 1621 2466 845 0.657
HSiF fluorosilylene 3 A' 838 294 -544 2.846
HCNH+ N-protonated HCN 1 Σ 3483 2905 -578 1.199
INO Nitrosyl iodide 3 A' 470 361 -109 1.301
AlNC Aluminum isocyanide 3 Π 100 180 80 0.557
ZnCN Zinc monocyanide 3 Π 212 362 150 0.586
BrONO Bromine nitrite 4 A' 420 645 225 0.651
HSO3 Hydroxysulfonyl radical 1 A 3540 2640 -900 1.341
HSO3 Hydroxysulfonyl radical 3 A 1296 1064 -232 1.218
ZnCH2 Zinc methylene 1 A1 2959 2422 -536 1.221
ZnCH2 Zinc methylene 4 B1 525 1013 488 0.518
SeS Selenium monosulfide 1 Σ 552 312 -239 1.766
NaBr Sodium Bromide 1 Σ 299 194 -105 1.539
PF5 Phosphorus pentafluoride 6 E' 533 418 -115 1.275
H2SO4 Sulfuric acid 15 torsion B 288 182 -105 1.577
H2SO4 Sulfuric acid 15 torsion B 288 182 -105 1.577
MgH2 magnesium dihydride 2 Σu 1572 2340 768 0.672
H2O2 Hydrogen peroxide 4 torsion A 371 139 -232 2.666
H2O Water 1 A1 3657 2778 -879 1.316
H2O+ water cation 3 B2 3259 2627 -632 1.241
F2SO Thionyl Fluoride 3 A' 530 380 -150 1.396
F2SO Thionyl Fluoride 5 A" 747 545 -202 1.371
GeF4 Germanium tetrafluoride 4 T2 274 211 -62 1.296
SF4 Sulfur tetrafluoride 4 A1 228 155 -73 1.473
SiF4 Silicon tetrafluoride 3 T2 1032 833 -199 1.238
IF5 pentafluoroiodine 3 A1 318 146 -172 2.173
SeF6 Selenium hexafluoride 6 T2u 264 33 -231 8.029
AlH3 aluminum trihydride 3 E' 1883 2765 882 0.681
AsF5 Arsenic pentafluoride 4 A2" 400 180 -220 2.223
AsF5 Arsenic pentafluoride 8 E" 386 167 -219 2.310
BeH2 beryllium dihydride 2 Σu 2159 3004 845 0.719
BrF3 Bromine trifluoride 6 B2 350 128 -222 2.735
HSO3F Fluorosulfonic acid 10 A 409 305 -104 1.339
SiHCl3 Trichlorosilane 6 E 176 136 -40 1.298
SiCl4 Silane, tetrachloro- 4 T2 221 180 -41 1.230
PCl5 Phosphorus pentachloride 8 E" 282 235 -47 1.200
H3BO3 Boric acid 1 A' 3705 2626 -1079 1.411
SiO Silicon monoxide 1 Σ 1230 356 -874 3.459
S8 Octasulfur 11 E3 248 206 -42 1.202
N2O4 Dinitrogen tetroxide 3 Ag 265 422 157 0.629
N2O3 Dinitrogen trioxide 9 torsion A" 63 -77 -140 -0.818
SiF silicon monofluoride 1 Σ 848 1694 847 0.500
Al2H6 dialane 16 B3u 1917 2748 831 0.698
NaO2 Sodium superoxide 3 B2 333 256 -77 1.302
MgOH magnesium hydroxide 3 torsion Π 188 125 -63 1.505
C4 Carbon tetramer 3 Σu 1549 2161 613 0.717
AsP Arsenic monophosphide 1 Σ 600 996 396 0.603
Li3 Lithium trimer 1 A1 302 1413 1111 0.214
P2H4 Diphosphine 9 B 2281 2904 623 0.786
SiI4 silicon tetraiodide 3 T2 405 297 -108 1.365
HOBr Hypobromous acid 1 A' 3615 2729 -886 1.325
HSiBr monobromosilylene 2 A' 772 562 -210 1.374
GaH Gallium monohydride 1 Σ 1548 2349 801 0.659
GeH germylidene 1 Σ 1760 2325 565 0.757
FSSF Difluorodisulfane 3 A 301 198 -103 1.521
XeF2 Xenon difluoride 1 Σg 517 349 -167 1.479
BH3NH3 borane ammonia 5 A1 603 1020 417 0.591
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 331 -92 1.279
SF2 sulfur difluoride 2 A1 355 229 -126 1.550
SF2 sulfur difluoride 3 B2 813 653 -160 1.244
SiH2F2 difluorosilane 9 B2 903 726 -177 1.245
HOClO Chlorous acid 1 A 3557 2670 -887 1.332
HSiCl Chlorosilylene 3 A' 523 414 -108 1.262
HOI Hypoiodous acid 1 A' 3626 2617 -1009 1.385
AlH2 aluminum dihydride 1 A1 1770 2633 863 0.672
NH2F monofluoroamine 5 A" 3346 2942 -404 1.137
C5H6N+ Pyridinium 1 A1 3382 2893 -489 1.169
B4H10 Tetraborane(10) 10 A1 827 676 -151 1.224
BH3PH3 borane phosphine 2 A1 2363 2938 575 0.804
HOCH hydroxycarbene 1 A' 3501 2819 -681 1.242
H3AlO3 Aluminum hydroxide 8 E' 655 1055 400 0.621
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 278 -2682 10.653
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 974 -285 1.292
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 58 -33 1.574
CH2CHCH3 Propene 21 torsion A" 174 81 -93 2.151
CH2C(CH3)CH3 1-Propene, 2-methyl- 21 B1 196 87 -109 2.240
C2F4 Tetrafluoroethylene 1 Ag 1872 1559 -313 1.201
C2F4 Tetrafluoroethylene 10 B3g 1340 934 -406 1.434
C2Cl4 Tetrachloroethylene 6 B1u 310 256 -54 1.213
C2Cl4 Tetrachloroethylene 9 B2u 176 -101 -277 -1.746
C2Cl4 Tetrachloroethylene 10 B3g 1000 1638 638 0.610
C4H8O2 Ethyl acetate 33 A" 209 168 -41 1.247
C3H4N2 1H-Pyrazole 1 A' 3523 2987 -536 1.179
CH2N4 1H-Tetrazole 1 A' 3447 2953 -494 1.167
N2H4 Hydrazine 7 torsion A 377 293 -84 1.286
N2H4 Hydrazine 7 torsion A 377 293 -84 1.286
CF2O Carbonic difluoride 6 B2 626 505 -121 1.240
CHF2CHF2 1,1,2,2-tetrafluoroethane 10 Au 82 51 -31 1.614
HOCN cyanic acid 1 A' 3610 2707 -903 1.334
CH2FCH2CH3 1-Fluoropropane 26 A" 210 164 -46 1.278
HCNO fulminic acid 4 Π 537 829 292 0.648
HCNO fulminic acid 5 torsion Π 224 506 282 0.443
CH3OC2H5 Ethane, methoxy- 28 A" 278 170 -108 1.634
CH2CHCHClCH3 1-Butene, 3-chloro- 30 A 92 53 -39 1.744
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 806 -2273 3.821
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 83 -34 1.412
CH3SSCH3 Disulfide, dimethyl 24 B 134 92 -42 1.454
C6H8 1,4-Cyclohexadiene 19 B1u 108 74 -34 1.454
CH3PHCH3 dimethylphosphine 4 A' 2288 2879 591 0.795
C5H8O Methyl cyclopropyl ketone 36 A" 61 22 -39 2.814
H2CS- thioformaldehyde anion 4 B1 450 838 388 0.537
LiOH lithium hydroxide 3 Π 257 -365 -622 -0.702
SiF2 Silicon difluoride 2 A1 345 79 -266 4.368
FCO+ Carbonyl fluoride cation 3 Π 650 514 -136 1.265
C2H- Ethynyl anion 3 Π 505 905 400 0.558
CH3 Methyl radical 2 torsion A2" 606 989 383 0.613
SF6 Sulfur Hexafluoride 4 T1u 616 476 -140 1.294
SF6 Sulfur Hexafluoride 5 T2g 525 398 -127 1.320
CH2OH Hydroxymethyl radical 9 torsion A 234 524 290 0.447
C3H3 Propargyl radical 7 B1 490 834 344 0.587
HNCS Isothiocyanic acid 1 A' 3539 3005 -533 1.177
CHOCHCHCH3 2-Butenal 26 A" 173 91 -82 1.910
C4H10O Ethoxy ethane 12 A1 240 197 -43 1.220
C4H10O Ethoxy ethane 20 A2 137 53 -84 2.591
CH3CONH2 Acetamide 1 A 3550 3023 -527 1.174
CH3CH2OH Ethanol 21 torsion A" 200 76 -124 2.643
HCOOH Formic acid 1 A' 3570 2842 -728 1.256
CH3COOH Acetic acid 1 A' 3583 2955 -628 1.212
CH3COCH3 Acetone 17 torsion B1 125 85 -40 1.467
C2H6 Ethane 4 torsion A1u 289 193 -96 1.494
CH3NH2 methyl amine 10 A" 3427 2981 -446 1.150
C2H5I Ethyl iodide 18 A" 258 177 -81 1.459
CH2I2 Diiodomethane 5 A2 1155 934 -221 1.236
CHONH2 formamide 2 A' 3439 3000 -439 1.146
CH3SCH3 Dimethyl sulfide 15 B1 183 116 -67 1.579
CF4 Carbon tetrafluoride 4 T2 631 526 -106 1.201
CHOCH(CH3)CH3 Propanal, 2-methyl- 32 A" 227 151 -76 1.502
CH3COCH2CH3 2-Butanone 33 torsion A" 87 -36 -123 -2.431
CH3COOCH3 methyl acetate 26 torsion A" 136 15 -121 8.822
C2Br4 tetrabromoethene 4 Au 66 49 -17 1.333
C6H4Cl2 1,2-dichlorobenzene 16 A2 152 125 -27 1.219
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 96 -26 1.265
CH3CH2CH2CH3 Butane 35 Bu 964 2964 2000 0.325
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 torsion Au 123 88 -35 1.399
C3H6O 2-Propen-1-ol 1 A 3675 2966 -709 1.239
CH2CHOCHCH2 Vinyl ether 27 torsion A 85 42 -43 2.039
C6H14 Hexane 27 Au 94 74 -20 1.274
C3H6O3 1,3,5-Trioxane 7 A1 476 387 -89 1.229
C3H6O3 1,3,5-Trioxane 20 E 307 242 -65 1.269