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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 BLYP/STO-3G
Calculated values were scaled by 0.9252.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 torsion A" 145 80 -65 1.806
C3H4O2 β–Propiolactone 21 A" 113 170 57 0.664
C4H10O Ethoxy ethane 12 A1 240 178 -62 1.351
C4H10O Ethoxy ethane 20 A2 137 105 -32 1.299
C4H10O Ethoxy ethane 27 B1 245 180 -65 1.361
C4H10O Ethoxy ethane 28 B1 126 95 -31 1.322
HCOOH Formic acid 7 A' 625 481 -144 1.299
CH3COOH Acetic acid 11 A' 657 447 -210 1.470
CH3COOH Acetic acid 18 torsion A" 93 33 -60 2.830
CH3OH Methyl alcohol 12 torsion A" 200 373 173 0.537
C2H6O2S Dimethyl sulfone 5 A1 1121 839 -282 1.336
C2H6O2S Dimethyl sulfone 6 A1 1013 757 -256 1.337
C2H6O2S Dimethyl sulfone 7 A1 703 469 -234 1.498
C2H6O2S Dimethyl sulfone 8 A1 496 253 -243 1.960
C2H6O2S Dimethyl sulfone 9 A1 294 180 -114 1.638
C2H6O2S Dimethyl sulfone 13 A2 326 174 -152 1.870
C2H6O2S Dimethyl sulfone 17 B1 1269 946 -323 1.341
C2H6O2S Dimethyl sulfone 18 B1 986 747 -239 1.320
C2H6O2S Dimethyl sulfone 19 B1 396 237 -159 1.674
C2H6O2S Dimethyl sulfone 20 B1 262 71 -191 3.709
C2H6O2S Dimethyl sulfone 25 B2 958 734 -224 1.305
C2H6O2S Dimethyl sulfone 26 B2 771 451 -320 1.708
C2H6O2S Dimethyl sulfone 27 B2 465 233 -232 1.994
C2Cl6 hexachloroethane 12 Eu 169 125 -44 1.347
C2H4+ Ethylene cation 4 torsion Au 84 -350 -434 -0.240
CH2I2 Diiodomethane 3 A1 704 474 -230 1.486
CH2I2 Diiodomethane 4 A1 285 118 -167 2.412
CHONH2 formamide 12 torsion A" 289 -346 -635 -0.834
HNCO Isocyanic acid 5 A' 577 433 -145 1.334
HNCO Isocyanic acid 6 A" 656 458 -198 1.433
CH3SCH3+ dimethyl sulfide cation 15 B1 172 85 -87 2.019
CH3CH(CH3)CH3 Isobutane 24 E 280 211 -69 1.330
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 196 -80 1.411
CH3CHCl2 Ethane, 1,1-dichloro- 18 torsion A" 274 200 -74 1.373
CH3COCl Acetyl Chloride 15 torsion A" 166 104 -62 1.592
CHFCl2 fluorodichloromethane 6 A' 277 213 -64 1.302
CCl2O Phosgene 4 B1 580 446 -134 1.301
CHF2Cl difluorochloromethane 9 A" 366 276 -90 1.326
CHF3 Methane, trifluoro- 6 E 507 383 -124 1.323
CH3NO2 Methane, nitro- 8 A' 657 461 -196 1.424
CH3NO2 Methane, nitro- 9 A' 603 422 -181 1.428
CH3NO2 Methane, nitro- 14 A" 475 347 -128 1.369
C3H6O Propylene oxide 24 torsion A 200 150 -50 1.337
CF2Cl2 difluorodichloromethane 4 A1 262 189 -73 1.384
CF2Cl2 difluorodichloromethane 5 A2 322 240 -82 1.340
CF2Cl2 difluorodichloromethane 9 B2 446 338 -108 1.321
CF3Cl Methane, chlorotrifluoro- 3 A1 476 351 -125 1.358
CF3Cl Methane, chlorotrifluoro- 5 E 563 429 -134 1.313
CF3Cl Methane, chlorotrifluoro- 6 E 350 248 -102 1.409
CF4 Carbon tetrafluoride 2 E 435 309 -126 1.409
CF4 Carbon tetrafluoride 4 T2 631 464 -167 1.359
C3F8 perfluoropropane 6 A1 547 418 -129 1.308
C3F8 perfluoropropane 7 A1 383 275 -108 1.391
C3F8 perfluoropropane 8 A1 318 211 -107 1.509
C3F8 perfluoropropane 9 A1 151 83 -68 1.811
C3F8 perfluoropropane 12 A2 347 252 -95 1.377
C3F8 perfluoropropane 13 A2 276 141 -135 1.963
C3F8 perfluoropropane 17 B1 618 474 -144 1.303
C3F8 perfluoropropane 18 B1 461 339 -122 1.358
C3F8 perfluoropropane 19 B1 219 126 -93 1.744
C3F8 perfluoropropane 23 B2 1008 776 -232 1.299
C3F8 perfluoropropane 25 B2 537 403 -134 1.334
C3F8 perfluoropropane 26 B2 337 227 -110 1.481
C3F8 perfluoropropane 27 B2 276 173 -103 1.592
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 476 -156 1.329
CF2CCl2 difluorodichloroethylene 6 A2 167 124 -43 1.343
CF2CCl2 difluorodichloroethylene 8 B1 323 223 -100 1.448
CF2CCl2 difluorodichloroethylene 12 B2 192 134 -58 1.429
C2ClF3 Ethene, chlorotrifluoro- 9 A' 188 140 -48 1.341
C2ClF3 Ethene, chlorotrifluoro- 10 A" 539 364 -175 1.479
C2ClF3 Ethene, chlorotrifluoro- 11 A" 368 252 -116 1.458
C2ClF3 Ethene, chlorotrifluoro- 12 A" 174 130 -44 1.342
C6H5NO2 Nitrobenzene 13 A1 399 295 -104 1.353
C6H5NO2 Nitrobenzene 22 B1 675 519 -156 1.300
C6H5NO2 Nitrobenzene 36 B2 265 147 -118 1.801
C6H5CHO benzaldehyde 25 A' 224 169 -55 1.324
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 91 -31 1.341
C6H4O2 parabenzoquinone 30 B3u 109 79 -29 1.370
CH2BrCH2Br Ethane, 1,2-dibromo- 10 torsion Au 118 86 -32 1.377
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 64 -27 1.432
CH3CH2CH2Br n-propyl bromide 27 torsion A" 133 100 -33 1.336
CH3CH2CH2CH3 Butane 5 Ag 1442 390 -1052 3.697
CH3CH2CH2CH3 Butane 8 Ag 1151 815 -336 1.413
CH3CH2CH2CH3 Butane 30 Bu 1461 2995 1534 0.488
CH3CH2CH2CH3 Butane 34 Bu 1009 3118 2109 0.324
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 87 -36 1.420
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 torsion Au 123 91 -32 1.354
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 A 125 81 -44 1.546
C3H6O 2-Propen-1-ol 22 A 377 291 -87 1.298
C3H6O 2-Propen-1-ol 24 A 188 78 -110 2.403
CH2ClCHO chloroacetaldehyde 15 torsion A 27 59 32 0.461
CH2ClCHO chloroacetaldehyde 10 A' 226 160 -66 1.410
CH2ClCHO chloroacetaldehyde 15 A" 59 107 48 0.550
CH3OCHO methyl formate 18 torsion A" 130 64 -66 2.024
C5H12 Pentane 23 A2 131 100 -31 1.316
C3H2N2 Malononitrile 6 A1 167 125 -42 1.333
C4H5N Pyrrole 16 B1 475 345 -130 1.377
CHSNH2 thioformamide 11 A" 670 514 -156 1.304
CHSNH2 thioformamide 12 A" 393 -317 -710 -1.238
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 torsion A2 193 130 -63 1.480
C2F4 Tetrafluoroethylene 7 B2g 508 259 -249 1.961
C2F4 Tetrafluoroethylene 9 B2u 218 155 -63 1.408
C3F6 hexafluoropropene 11 A' 377 284 -93 1.326
C3F6 hexafluoropropene 12 A' 365 280 -85 1.305
C3F6 hexafluoropropene 13 A' 289 188 -101 1.535
C3F6 hexafluoropropene 14 A' 171 116 -55 1.478
C3F6 hexafluoropropene 16 A" 648 478 -170 1.355
C3F6 hexafluoropropene 17 A" 559 402 -157 1.392
C3F6 hexafluoropropene 18 A" 461 351 -110 1.314
C3F6 hexafluoropropene 19 A" 255 185 -70 1.380
C3F6 hexafluoropropene 20 A" 126 95 -31 1.325
C3F6 hexafluoropropene 21 A" 60 22 -38 2.672
CH3CH2CHO Propanal 15 A' 271 208 -63 1.303
CH3CH2CHO Propanal 24 torsion A" 135 78 -57 1.734
C4H8O2 1,4-Dioxane 19 Au 288 199 -89 1.448
CO2 Carbon dioxide 3 Πu 667 426 -241 1.565
C2Cl4 Tetrachloroethylene 4 Au 110 84 -26 1.308
C5H8 Cyclopentene 18 torsion A' 254 32 -222 7.822
KCN Potassium cyanide 3 A' 139 234 95 0.593
C4H8 cyclobutane 6 torsion A1 199 65 -134 3.058
C3H4N2 1H-Pyrazole 21 A" 516 324 -192 1.593
C3H4N2 1H-Imidazole 21 A" 539 386 -153 1.398
CH2N4 1H-Tetrazole 15 A" 578 367 -211 1.575
C2H4O3 trioxolane124 21 B 193 63 -130 3.050
C4H4N2 Pyridazine 13 A2 421 305 -116 1.381
C2H2N4 sym-tetrazine 5 Au 335 184 -151 1.818
C2H2N4 sym-tetrazine 13 B2u 883 604 -279 1.461
C2H2N4 sym-tetrazine 18 B3u 254 76 -178 3.345
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 7 A2 150 114 -36 1.316
CH2NN diazomethane 6 B1 406 283 -123 1.434
CH2NN diazomethane 9 B2 420 308 -112 1.362
COFCl Carbonic chloride fluoride 5 A' 415 317 -98 1.307
COFCl Carbonic chloride fluoride 6 A" 667 491 -176 1.357
CF2O Carbonic difluoride 3 A1 584 436 -148 1.340
CF2O Carbonic difluoride 4 B1 774 541 -233 1.431
CF2O Carbonic difluoride 6 B2 626 467 -159 1.339
CF2O+ Carbonic difluoride cation 3 A1 530 402 -128 1.319
CBrClF2 Methane, bromochlorodifluoro- 9 A" 307 233 -74 1.320
CF3CN Acetonitrile, trifluoro- 2 A1 1227 935 -292 1.313
CF3CN Acetonitrile, trifluoro- 4 A1 522 382 -140 1.368
CF3CN Acetonitrile, trifluoro- 7 E 463 350 -113 1.324
CF3CN Acetonitrile, trifluoro- 8 E 196 127 -69 1.547
CF3CHF2 pentafluoroethane 9 A' 523 395 -128 1.323
CF3CHF2 pentafluoroethane 10 A' 364 254 -110 1.432
CF3CHF2 pentafluoroethane 11 A' 250 163 -87 1.536
CF3CHF2 pentafluoroethane 15 A" 592 447 -145 1.326
CF3CHF2 pentafluoroethane 16 A" 420 304 -116 1.382
CF3CHF2 pentafluoroethane 17 A" 208 131 -77 1.589
CF3CHF2 pentafluoroethane 18 torsion A" 75 15 -60 4.875
CHF2CHF2 1,1,2,2-tetrafluoroethane 4 Ag 1097 827 -270 1.326
CHF2CHF2 1,1,2,2-tetrafluoroethane 6 Ag 361 264 -97 1.368
CHF2CHF2 1,1,2,2-tetrafluoroethane 9 Au 210 130 -80 1.618
CHF2CHF2 1,1,2,2-tetrafluoroethane 10 Au 82 6 -76 12.974
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 8 Bg 529 332 -197 1.595
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 12 Bu 175 130 -45 1.350
C6F6 hexafluorobenzene 7 B2g 719 549 -170 1.310
C6F6 hexafluorobenzene 8 B2g 205 150 -55 1.365
C6F6 hexafluorobenzene 10 B2u 278 213 -65 1.303
NH2CN cyanamide 5 torsion A' 408 611 203 0.668
NH2CN cyanamide 9 A" 435 333 -102 1.305
HOCN cyanic acid 5 A' 460 346 -114 1.330
CH3CHFCH3 2-Fluoropropane 15 A' 262 186 -76 1.408
CH3CHFCH3 2-Fluoropropane 27 A" 243 160 -83 1.519
CH3CF3 Ethane, 1,1,1-trifluoro- 5 A1 606 463 -143 1.308
CH3CF3 Ethane, 1,1,1-trifluoro- 6 torsion A2 225 111 -114 2.018
CH3CF3 Ethane, 1,1,1-trifluoro- 12 E 365 281 -84 1.301
CHF2CH2F Ethane, 1,1,2-trifluoro 18 A 117 38 -79 3.066
CHF2CH2F Ethane, 1,1,2-trifluoro 17 A" 381 281 -100 1.356
C4H6O2 2,3-Butanedione 9 Ag 614 444 -170 1.384
C4H6O2 2,3-Butanedione 16 torsion Au 48 -24 -72 -2.007
C4H6O2 2,3-Butanedione 21 torsion Bg 240 30 -210 8.066
C4H6O2 2,3-Butanedione 30 Bu 250 170 -80 1.470
CH(CN)3 tricyanomethane 12 E 149 112 -37 1.334
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 978 -413 1.422
CH2FCH2CH3 1-Fluoropropane 27 torsion A" 129 96 -33 1.349
CH2FCH2CH3 1-Fluoropropane 27 A 141 99 -42 1.431
F2CCCF2 tetrafluoroallene 4 B1 165 123 -42 1.338
CH2CO Ketene 6 B1 528 383 -145 1.380
OCS Carbonyl sulfide 3 Π 520 392 -128 1.328
C3O2 Carbon suboxide 5 Πg 573 438 -135 1.308
C3O2 Carbon suboxide 6 Πu 550 406 -144 1.355
C3O2 Carbon suboxide 7 Πu 61 111 50 0.551
HCNO fulminic acid 4 Π 537 410 -127 1.309
HCNO fulminic acid 5 torsion Π 224 -492 -716 -0.455
CH3OC2H5 Ethane, methoxy- 29 A" 248 171 -77 1.453
CH3COF Acetyl fluoride 15 torsion A" 123 64 -59 1.915
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 638 -2441 4.827
C5H8 1,4-Pentadiene 16 A 137 268 131 0.511
C5H8 1,4-Pentadiene 17 torsion A 102 68 -34 1.507
C5H8 1,4-Pentadiene 17 torsion A 102 68 -34 1.507
P(CH3)3 trimethylphosphine 22 E 259 167 -92 1.554
CH3NO3 Methyl nitrate 10 A' 657 492 -165 1.334
CH3NO3 Methyl nitrate 11 A' 578 404 -174 1.429
CH3NO3 Methyl nitrate 12 A' 340 253 -87 1.344
CH3NO3 Methyl nitrate 16 A" 758 463 -295 1.636
C2H4F2 1,2-difluoroethane 10 torsion Au 117 64 -53 1.825
C2H4F2 1,2-difluoroethane 10 A 147 90 -57 1.636
CH3ONO Methyl nitrite 15 torsion A" 186 83 -103 2.253
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 78 -39 1.504
C6H6 Benzvalene 10 A1 996 741 -255 1.344
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 torsion A" 138 81 -57 1.708
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A 128 81 -47 1.579
C5H8O Methyl cyclopropyl ketone 21 A' 246 183 -63 1.348
C5H8O Methyl cyclopropyl ketone 36 A" 61 30 -31 2.033
CH2CHCH2F Allyl Fluoride 14 A' 268 199 -69 1.350
CH2CHCH2F Allyl Fluoride 21 torsion A" 164 123 -41 1.330
CH2CHCH2F Allyl Fluoride 21 A 108 81 -27 1.329
H2CS- thioformaldehyde anion 4 B1 450 -374 -824 -1.204
GaAs Gallium arsenide 1 Σ 209 408 199 0.512
CaO Calcium monoxide 1 Σ 723 539 -183 1.339
GeO2 Germanium dioxide 2 Σu 1062 765 -296 1.387
GeO2 Germanium dioxide 3 Πu 196 117 -79 1.673
LiOH lithium hydroxide 3 Π 257 663 407 0.387
H2 Hydrogen diatomic 1 Σg 4161 4615 454 0.902
SiF2+ Silicon difluoride cation 2 A1 350 242 -108 1.445
GeH3CH3 methyl germane 6 A2 157 117 -40 1.341
CF3OH trifluoromethanol 6 A' 635 463 -172 1.371
CF3OH trifluoromethanol 8 A' 440 312 -128 1.411
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 324 -132 1.406
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 128 -43 1.337
Si2H6 disilane 4 torsion A1u 131 78 -53 1.674
CFCl2 dichlorofluoromethyl radical 2 A' 747 547 -200 1.367
FCO+ Carbonyl fluoride cation 3 Π 650 376 -274 1.728
C2H5 Ethyl radical 9 A' 528 373 -155 1.416
C2H Ethynyl radical 3 torsion Π 372 136 -236 2.735
CH3OO methylperoxy radical 12 torsion A" 170 96 -74 1.768
CH3 Methyl radical 2 torsion A2" 606 -87 -693 -6.969
CF3 Trifluoromethyl radical 2 A1 701 539 -162 1.301
CF3 Trifluoromethyl radical 4 E 509 390 -119 1.304
CF3+ Trifluoromethyl cation 2 A2" 809 532 -277 1.519
CHFCHClz (Z)-1-Chloro-2-fluoroethene 9 A' 205 155 -50 1.322
CNN Diazocarbene 3 Π 396 237 -159 1.671
C4H9N Cyclobutylamine 21 A' 174 86 -88 2.034
SF6 Sulfur Hexafluoride 1 A1g 774 537 -237 1.441
SF6 Sulfur Hexafluoride 4 T1u 616 324 -292 1.900
SF6 Sulfur Hexafluoride 5 T2g 525 271 -254 1.934
SF6 Sulfur Hexafluoride 6 T2u 347 190 -157 1.824
HOCO Hydrocarboxyl radical 5 A' 620 449 -171 1.381
CH2OH Hydroxymethyl radical 8 torsion A 482 699 217 0.690
CH2OH Hydroxymethyl radical 9 torsion A 234 514 280 0.455
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 839 -297 1.354
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 150 -114 1.764
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 93 -265 3.860
HCCN cyanomethylene 5 Π 129 -144 -273 -0.893
SO2F2 Sulfuryl fluoride 1 A1 1269 827 -442 1.534
SO2F2 Sulfuryl fluoride 2 A1 848 569 -279 1.491
SO2F2 Sulfuryl fluoride 3 A1 544 234 -310 2.327
SO2F2 Sulfuryl fluoride 4 A1 385 165 -220 2.335
SO2F2 Sulfuryl fluoride 5 A2 388 173 -215 2.243
SO2F2 Sulfuryl fluoride 6 B1 885 608 -277 1.455
SO2F2 Sulfuryl fluoride 7 B1 539 228 -311 2.366
SO2F2 Sulfuryl fluoride 8 B2 1502 943 -559 1.594
SO2F2 Sulfuryl fluoride 9 B2 553 255 -298 2.169
HNCS Isothiocyanic acid 6 A" 539 402 -137 1.341
CH3SO2NH2 methanesulfonamide 10 A' 778 490 -288 1.587
CH3SO2NH2 methanesulfonamide 11 A' 689 459 -230 1.502
CH3SO2NH2 methanesulfonamide 12 A' 533 248 -285 2.146
CH3SO2NH2 methanesulfonamide 13 A' 493 218 -275 2.261
CH3SO2NH2 methanesulfonamide 14 A' 318 163 -155 1.953
CH3SO2NH2 methanesulfonamide 18 A" 1315 966 -349 1.362
CH3SO2NH2 methanesulfonamide 19 A" 1166 872 -294 1.337
CH3SO2NH2 methanesulfonamide 21 A" 429 227 -202 1.894
CH2CHO Vinyloxy radical 12 torsion A" 404 -383 -787 -1.055
C4H6 Methylenecyclopropane 17 B1 360 273 -87 1.318
CH2Cl chloromethyl radical 4 B1 402 -417 -819 -0.963
HNC+ hydrogen isocyanide cation 3 Π 578 359 -219 1.609
TeO2 Tellurium Dioxide 1 A1 823 227 -596 3.625
SeO2 Selenium dioxide 1 A1 922 709 -213 1.301
SeO2 Selenium dioxide 2 A1 373 276 -97 1.351
SeO2 Selenium dioxide 3 B2 966 704 -261 1.371
SO2 Sulfur dioxide 1 A1 1151 862 -289 1.336
SO2 Sulfur dioxide 2 A1 518 354 -163 1.461
SO2 Sulfur dioxide 3 B2 1362 888 -474 1.533
SO3 Sulfur trioxide 1 A1' 1065 689 -376 1.546
SO3 Sulfur trioxide 2 A2" 498 143 -355 3.484
SO3 Sulfur trioxide 3 E' 1391 863 -528 1.611
SO3 Sulfur trioxide 4 E' 530 242 -288 2.192
C2Cl2 dichloroacetylene 4 Πg 333 230 -103 1.445
HClO4 perchloric acid 2 A' 1307 751 -556 1.741
HClO4 perchloric acid 3 A' 1180 598 -582 1.972
HClO4 perchloric acid 4 A' 1038 543 -495 1.913
HClO4 perchloric acid 5 A' 711 341 -370 2.083
HClO4 perchloric acid 6 A' 569 171 -398 3.326
HClO4 perchloric acid 7 A' 548 152 -396 3.598
HClO4 perchloric acid 8 A' 405 115 -290 3.516
HClO4 perchloric acid 9 A" 1242 593 -649 2.093
HClO4 perchloric acid 10 A" 576 161 -415 3.567
HClO4 perchloric acid 11 A" 408 118 -290 3.452
HClO4 perchloric acid 12 A" 191 19 -172 10.213
SiO2 silicon dioxide 3 Πu 273 108 -165 2.527
BF3+ boron trifluoride cation 5 B2 1791 939 -851 1.906
NaH sodium hydride 1 Σ 1133 1796 662 0.631
PF5 Phosphorus pentafluoride 1 A1' 816 591 -225 1.382
PF5 Phosphorus pentafluoride 4 A2" 575 361 -214 1.591
PF5 Phosphorus pentafluoride 5 E' 1024 786 -238 1.303
PF5 Phosphorus pentafluoride 6 E' 533 325 -208 1.638
PF5 Phosphorus pentafluoride 7 torsion E' 174 57 -117 3.045
PF5 Phosphorus pentafluoride 8 E" 520 318 -202 1.636
NH3+ ammonia cation 2 A2" 903 655 -248 1.379
H2SO4 Sulfuric acid 3 A 1136 817 -319 1.390
H2SO4 Sulfuric acid 4 A 831 524 -307 1.586
H2SO4 Sulfuric acid 5 A 548 251 -298 2.188
H2SO4 Sulfuric acid 6 A 422 219 -202 1.924
H2SO4 Sulfuric acid 7 A 379 150 -229 2.529
H2SO4 Sulfuric acid 8 A 224 122 -102 1.831
H2SO4 Sulfuric acid 10 B 1452 1106 -346 1.313
H2SO4 Sulfuric acid 12 B 882 562 -320 1.570
H2SO4 Sulfuric acid 13 B 558 241 -317 2.313
H2SO4 Sulfuric acid 14 B 506 235 -271 2.151
H2SO4 Sulfuric acid 15 torsion B 288 197 -91 1.464
H2SO4 Sulfuric acid 15 torsion B 288 197 -91 1.464
NaF sodium fluoride 1 Σ 529 776 247 0.681
MgH2 magnesium dihydride 2 Σu 1572 2106 534 0.746
HNO3 Nitric acid 6 A' 647 445 -202 1.452
HNO3 Nitric acid 7 A' 579 358 -221 1.618
HNO3 Nitric acid 8 A" 762 472 -290 1.615
SOCl2 thionyl chloride 3 A' 344 253 -91 1.362
SOCl2 thionyl chloride 4 A' 194 112 -82 1.738
SOCl2 thionyl chloride 6 A" 284 219 -65 1.298
PCl3 Phosphorus trichloride 4 E 198 151 -47 1.312
H2O2 Hydrogen peroxide 4 torsion A 371 153 -218 2.430
N2 Nitrogen diatomic 1 Σg 1733 1242 -492 1.396
HN3 hydrogen azide 5 A' 534 366 -168 1.458
HN3 hydrogen azide 6 A" 607 413 -194 1.471
HN3+ Hydrazoic acid cation 4 A' 850 614 -236 1.384
F2SO Thionyl Fluoride 1 A' 1335 954 -381 1.400
F2SO Thionyl Fluoride 3 A' 530 328 -203 1.618
F2SO Thionyl Fluoride 4 A' 378 213 -165 1.773
F2SO Thionyl Fluoride 6 A" 393 254 -139 1.548
FOOF Perfluoroperoxide 5 B 614 1037 423 0.592
GaF3 Gallium trifluoride 2 A2" 202 119 -83 1.694
GaF3 Gallium trifluoride 3 E' 745 350 -395 2.130
GaF3 Gallium trifluoride 4 E' 192 -283 -475 -0.680
NF3 Nitrogen trifluoride 4 E 492 362 -130 1.359
PF3 Phosphorus trifluoride 2 A1 487 360 -127 1.354
GeF4 Germanium tetrafluoride 2 E 203 127 -76 1.596
GeF4 Germanium tetrafluoride 3 T2 807 516 -291 1.564
GeF4 Germanium tetrafluoride 4 T2 274 154 -120 1.780
SiF4 Silicon tetrafluoride 1 A1 800 616 -184 1.298
SiF4 Silicon tetrafluoride 2 E 268 185 -83 1.446
SiF4 Silicon tetrafluoride 4 T2 389 268 -121 1.453
IF5 pentafluoroiodine 1 A1 710 461 -249 1.540
IF5 pentafluoroiodine 2 A1 616 404 -212 1.524
IF5 pentafluoroiodine 3 A1 318 214 -104 1.489
IF5 pentafluoroiodine 4 B1 276 148 -128 1.860
IF5 pentafluoroiodine 5 B2 604 411 -193 1.469
IF5 pentafluoroiodine 8 E 324 231 -93 1.404
IF5 pentafluoroiodine 9 E 189 111 -78 1.700
SeF6 Selenium hexafluoride 1 A1g 707 494 -213 1.431
SeF6 Selenium hexafluoride 2 Eg 659 492 -167 1.339
SeF6 Selenium hexafluoride 4 T1u 437 251 -186 1.741
SeF6 Selenium hexafluoride 5 T2g 405 229 -176 1.770
SeF6 Selenium hexafluoride 6 T2u 264 160 -104 1.652
AlF3 Aluminum trifluoride 2 A2" 297 191 -106 1.558
AlF3 Aluminum trifluoride 4 E' 263 197 -66 1.333
AsF5 Arsenic pentafluoride 1 A1' 734 554 -180 1.324
AsF5 Arsenic pentafluoride 4 A2" 400 290 -110 1.381
AsF5 Arsenic pentafluoride 5 E' 811 603 -208 1.345
AsF5 Arsenic pentafluoride 6 E' 372 248 -124 1.497
AsF5 Arsenic pentafluoride 7 E' 123 22 -101 5.601
AsF5 Arsenic pentafluoride 8 E" 386 272 -114 1.418
BeF2 Beryllium fluoride 3 Πu 343 262 -81 1.310
HSO3F Fluorosulfonic acid 2 A 1486 1082 -404 1.373
HSO3F Fluorosulfonic acid 3 A 1243 920 -323 1.351
HSO3F Fluorosulfonic acid 4 A 1150 820 -330 1.403
HSO3F Fluorosulfonic acid 5 A 896 596 -300 1.504
HSO3F Fluorosulfonic acid 6 A 823 536 -287 1.536
HSO3F Fluorosulfonic acid 7 A 562 244 -318 2.306
HSO3F Fluorosulfonic acid 8 A 551 237 -314 2.321
HSO3F Fluorosulfonic acid 9 A 518 230 -288 2.251
HSO3F Fluorosulfonic acid 10 A 409 219 -190 1.865
HSO3F Fluorosulfonic acid 11 A 390 153 -237 2.546
HSO3F Fluorosulfonic acid 12 A 266 146 -120 1.817
FNO Nitrosyl fluoride 1 A' 1844 1405 -439 1.313
FNO3 Fluorine nitrate 6 A' 455 346 -109 1.314
FNO3 Fluorine nitrate 7 A' 303 184 -119 1.647
FNO3 Fluorine nitrate 8 A" 709 413 -296 1.715
CaBr2 Calcium dibromide 3 Πu 72 47 -25 1.517
ClF3 Chlorine trifluoride 1 A1 752 518 -234 1.452
ClF3 Chlorine trifluoride 3 A1 328 190 -138 1.723
ClF3 Chlorine trifluoride 4 B1 328 191 -137 1.721
ClF3 Chlorine trifluoride 6 B2 442 249 -193 1.773
SO2Cl2 Sulfuryl chloride 1 A1 1205 839 -366 1.437
SO2Cl2 Sulfuryl chloride 2 A1 577 362 -215 1.595
SO2Cl2 Sulfuryl chloride 3 A1 408 222 -186 1.835
SO2Cl2 Sulfuryl chloride 4 A1 218 93 -125 2.339
SO2Cl2 Sulfuryl chloride 5 A2 282 150 -132 1.884
SO2Cl2 Sulfuryl chloride 6 B1 586 376 -210 1.560
SO2Cl2 Sulfuryl chloride 7 B1 388 197 -191 1.972
SO2Cl2 Sulfuryl chloride 8 B2 1434 915 -519 1.566
SO2Cl2 Sulfuryl chloride 9 B2 362 191 -171 1.899
NH2OH hydroxylamine 9 torsion A" 386 151 -235 2.552
HeH+ Helium hydride cation 1 Σ 2911 2214 -697 1.315
N2O Nitrous oxide 3 Π 589 373 -216 1.579
NCl3 nitrogen trichloride 4 E 257 195 -62 1.320
Cl3PO Phosphoryl chloride 3 A1 266 176 -90 1.508
Cl3PO Phosphoryl chloride 5 E 333 215 -118 1.548
Cl3PO Phosphoryl chloride 6 E 187 121 -66 1.540
PCl5 Phosphorus pentachloride 4 A2" 299 225 -74 1.331
PCl5 Phosphorus pentachloride 6 E' 273 200 -73 1.365
PCl5 Phosphorus pentachloride 7 E' 100 53 -47 1.893
PCl5 Phosphorus pentachloride 8 E" 282 191 -91 1.474
O3 Ozone 2 A1 705 532 -173 1.326
GeCl4 Germanium Tetrachloride 2 E 134 103 -31 1.302
OClO- Chlorine dioxide anion 1 A1 790 492 -298 1.605
OClO- Chlorine dioxide anion 2 A1 418 162 -256 2.574
OClO- Chlorine dioxide anion 3 B2 823 499 -324 1.648
OClO Chlorine dioxide 1 A1 946 633 -312 1.493
OClO Chlorine dioxide 2 A1 448 214 -233 2.087
OClO Chlorine dioxide 3 B2 1110 457 -653 2.429
NO+ nitric oxide cation 1 Σ 2344 1683 -662 1.393
NO2 Nitrogen dioxide 2 A1 750 547 -203 1.371
NO2+ Nitrogen dioxide cation 1 Σg 1397 1024 -373 1.364
NO2+ Nitrogen dioxide cation 2 Σu 2362 1812 -550 1.304
NO2+ Nitrogen dioxide cation 3 Πu 639 349 -290 1.833
BCl3+ Boron Trichloride cation 3 E' 1104 750 -354 1.472
N2O4 Dinitrogen tetroxide 3 Ag 265 195 -70 1.357
N2O4 Dinitrogen tetroxide 4 torsion Au 82 50 -32 1.631
N2O4 Dinitrogen tetroxide 6 B1u 755 535 -220 1.411
N2O4 Dinitrogen tetroxide 7 B2g 657 378 -279 1.739
N2O4 Dinitrogen tetroxide 9 B2u 265 52 -213 5.099
N2O4 Dinitrogen tetroxide 11 B3g 480 305 -175 1.571
N2O4 Dinitrogen tetroxide 12 B3u 425 225 -200 1.887
N2O3 Dinitrogen trioxide 7 A' 205 134 -71 1.526
N2O3 Dinitrogen trioxide 9 torsion A" 63 122 59 0.516
SF5 Sulfur pentafluoride 1 A1 892 657 -235 1.357
SF5 Sulfur pentafluoride 3 A1 554 294 -260 1.884
SF5 Sulfur pentafluoride 8 E 525 297 -228 1.766
SF5 Sulfur pentafluoride 9 E 387 183 -205 2.121
C3O Tricarbon monoxide 5 Π 109 156 47 0.698
AsSe Arsenic monoselenide 1 Σ 280 402 122 0.697
GaO Gallium monoxide 1 Σ 755 1307 551 0.578
NaO2 Sodium superoxide 2 A1 391 638 248 0.612
NaO2 Sodium superoxide 3 B2 333 520 187 0.640
Li2O dilithium oxide 3 Πu 112 175 63 0.639
GaP Gallium monophosphide 1 Σ 284 488 204 0.581
SiC2 Silicon dicarbide 3 B2 196 -22 -218 -9.030
Ga2H6 digallane 13 B2u 760 494 -266 1.539
Ga2H6 digallane 15 B3g 763 521 -242 1.465
Ga2H6 digallane 17 B3u 1273 884 -389 1.440
Ga2H6 digallane 18 B3u 671 -865 -1536 -0.776
CaOH Calcium monohydroxide 3 Π 353 -508 -861 -0.695
C4 Carbon tetramer 4 Πg 323 -269 -592 -1.199
C4 Carbon tetramer 5 Πu 160 76 -84 2.102
ClOOCl Dichlorine dioxide 1 A 750 1116 366 0.672
NaLi lithium sodium 1 Σ 256 375 118 0.684
S3 Sulfur trimer 2 A1 281 558 277 0.504
NI3 Nitrogen triiodide 1 A1 279 401 122 0.695
ClNO2 Nitryl chloride 2 A1 793 605 -188 1.311
ClNO2 Nitryl chloride 4 B1 652 434 -217 1.500
ClNO2 Nitryl chloride 6 B2 408 295 -113 1.382
P2H4 Diphosphine 7 A 169 126 -43 1.342
GaCl3 Gallium trichloride 2 A2" 143 99 -44 1.447
GaCl3 Gallium trichloride 3 E' 464 326 -138 1.424
GaCl3 Gallium trichloride 4 E' 131 -39 -170 -3.369
H2S2 Disulfane 4 torsion A 417 305 -112 1.367
SeF4 Selenium tetrafluoride 1 A1 747 544 -203 1.372
SeF4 Selenium tetrafluoride 3 A1 361 245 -116 1.472
SeF4 Selenium tetrafluoride 4 A1 156 56 -100 2.781
SeF4 Selenium tetrafluoride 9 B2 409 262 -147 1.559
SiHF3 trifluorosilane 3 A1 425 308 -117 1.381
SiHF3 trifluorosilane 6 E 306 231 -75 1.324
F3PO Phosphoryl fluoride 1 A1 1417 1058 -359 1.339
F3PO Phosphoryl fluoride 2 A1 873 620 -253 1.408
F3PO Phosphoryl fluoride 3 A1 472 289 -183 1.634
F3PO Phosphoryl fluoride 4 E 991 737 -254 1.344
F3PO Phosphoryl fluoride 5 E 482 249 -233 1.933
F3PO Phosphoryl fluoride 6 E 336 185 -151 1.819
FSSF Difluorodisulfane 2 A 615 470 -145 1.310
FSSF Difluorodisulfane 3 A 301 209 -92 1.441
FSSF Difluorodisulfane 4 torsion A 183 121 -62 1.515
XeF2 Xenon difluoride 1 Σg 517 286 -230 1.804
XeF2 Xenon difluoride 2 Σu 560 402 -158 1.393
XeF2 Xenon difluoride 3 Πu 213 106 -107 2.012
GeH3 Germyl radical 2 A1 663 403 -260 1.645
GeH3 Germyl radical 4 E 857 609 -249 1.408
NH2- amino anion 1 A1 3122 2423 -698 1.288
NH2- amino anion 3 B2 3190 2506 -684 1.273
KrF2 Krypton difluoride 1 Σg 449 319 -130 1.407
KrF2 Krypton difluoride 3 Πu 235 131 -104 1.796
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1133 -390 1.344
N2F2 Dinitrogen difluoride, (E)- 4 Au 364 268 -96 1.357
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 297 -126 1.422
SiH2D2 silane-d2 8 B2 1601 2448 847 0.654
SF5Cl sulfur chloropentafluoride 2 A1 705 535 -170 1.318
SF5Cl sulfur chloropentafluoride 3 A1 603 360 -243 1.675
SF5Cl sulfur chloropentafluoride 4 A1 404 254 -150 1.590
SF5Cl sulfur chloropentafluoride 5 B1 504 278 -226 1.816
SF5Cl sulfur chloropentafluoride 9 E 592 316 -276 1.872
SF5Cl sulfur chloropentafluoride 10 E 441 241 -200 1.832
SF5Cl sulfur chloropentafluoride 11 E 273 145 -128 1.877
AlF2Cl Aluminum chloride difluoride 4 B1 260 189 -71 1.373
H3PO Phosphine oxide 6 E 853 591 -262 1.442
HOClO Chlorous acid 3 A 978 745 -233 1.313
HOClO Chlorous acid 4 A 592 453 -138 1.305
GaF Gallium monofluoride 1 Σ 616 1039 423 0.593
MgH+ magnesium monohydride cation 1 Σ 1635 2058 424 0.794
C2H4O4 Formic acid dimer 2 Ag 2949 2004 -945 1.472
C2H4O4 Formic acid dimer 9 Ag 137 235 98 0.583
C2H4O4 Formic acid dimer 24 Bu 268 555 287 0.483
ClONO2 Chlorine nitrate 6 A' 434 321 -113 1.353
ClONO2 Chlorine nitrate 7 A' 273 168 -105 1.625
ClONO2 Chlorine nitrate 8 A" 711 438 -274 1.625
NH4 Ammonium radical 2 E 1581 911 -670 1.735
SiF3 Silicon trifluoride radical 2 A1 406 311 -95 1.307
ClOO chloroperoxy radical 3 A' 201 316 115 0.637
B4H10 Tetraborane(10) 11 A1 785 503 -282 1.561
B4H10 Tetraborane(10) 12 A1 559 204 -355 2.741
B4H10 Tetraborane(10) 19 A2 662 374 -288 1.771
FSN Thiazyl fluoride 1 A' 1372 1048 -324 1.309
AlH4- Aluminum tetrahydride anion 3 T2 1628 2059 431 0.791
B5H9 pentaborane9 13 B1 240 616 376 0.390
B5H9 pentaborane9 16 B2 1036 775 -261 1.336
B5H9 pentaborane9 18 B2 600 379 -221 1.583
B5H9 pentaborane9 22 E 1409 1078 -331 1.307
AlP Aluminum monophosphide 1 Σ 470 708 238 0.663
SSO Disulfur monoxide 1 A' 1166 882 -285 1.323
SSO Disulfur monoxide 3 A' 380 288 -92 1.319
OBrO Bromine dioxide radical 1 A1 799 606 -193 1.319
OBrO Bromine dioxide radical 2 A1 312 194 -118 1.608
OBrO Bromine dioxide radical 3 B2 849 508 -341 1.672
OPCl Phosphorus oxychloride 2 A' 308 442 134 0.698
OPCl Phosphorus oxychloride 3 A' 492 268 -224 1.838
NCO isocyanato radical 3 Π 535 395 -140 1.355
S2N2 Disulfur dinitride 6 B3u 474 295 -179 1.608
H2OH2O water dimer 6 A' 311 596 285 0.522
H2OH2O water dimer 7 A' 143 376 233 0.380
H2OH2O water dimer 8 A' 103 316 213 0.326
H2OH2O water dimer 10 A" 523 873 350 0.599
H2OH2O water dimer 11 A" 108 358 250 0.302
Na2 Sodium diatomic 1 Σg 158 423 266 0.372
F3- trifluoride anion 2 Σu 550 831 281 0.662
H2POH Phosphinous acid 9 A" 375 138 -237 2.715
H3+ hydrogen trimer cation 2 E' 2521 1788 -734 1.410
Mg2 Magnesium diatomic 1 Σg 48 286 238 0.167
ClOF3 Chlorine trifluoride oxide 1 A' 1222 658 -564 1.858
ClOF3 Chlorine trifluoride oxide 2 A' 694 429 -265 1.616
ClOF3 Chlorine trifluoride oxide 3 A' 489 355 -134 1.378
ClOF3 Chlorine trifluoride oxide 4 A' 482 208 -274 2.316
ClOF3 Chlorine trifluoride oxide 5 A' 319 159 -160 2.013
ClOF3 Chlorine trifluoride oxide 6 A' 224 55 -169 4.084
ClOF3 Chlorine trifluoride oxide 8 A" 499 250 -249 1.997
ClOF3 Chlorine trifluoride oxide 9 A" 412 190 -222 2.164
CHFCl Chlorofluoromethyl radical 6 A 540 339 -201 1.593
BrONO2 Bromine nitrate 8 A" 728 434 -294 1.679
NH2NN+ hydrazoic acid, protonated 6 A' 489 343 -146 1.426
NH2NN+ hydrazoic acid, protonated 9 A" 418 296 -122 1.411
H2CNCN cyanamide, methylene 3 A' 2208 2966 758 0.744
C2H3NO Nitrosoethylene 11 A' 490 267 -223 1.832
H2COO Dioxymethyl radical 8 A" 848 573 -275 1.479
SNO Nitrogen oxide sulfide 3 A' 792 431 -361 1.837
ONNO NO dimer 2 A1 239 481 242 0.498
ONNO NO dimer 3 A1 135 247 113 0.544
ONNO NO dimer 4 torsion A2 117 183 66 0.638
ONNO NO dimer 6 B2 429 616 187 0.696
INO Nitrosyl iodide 2 A' 216 512 296 0.422
INO Nitrosyl iodide 3 A' 470 271 -199 1.732
AlNC Aluminum isocyanide 3 Π 100 65 -35 1.545
HOSH hydrogen thioperoxide 6 A 445 322 -123 1.382
ClONO chlorine nitrite 5 A' 270 168 -102 1.610
HSO3 Hydroxysulfonyl radical 3 A 1296 742 -554 1.746
HSO3 Hydroxysulfonyl radical 4 A 1097 546 -551 2.010
HSO3 Hydroxysulfonyl radical 5 A 759 505 -254 1.504
HSO3 Hydroxysulfonyl radical 6 A 538 320 -218 1.681
ONONO Nitrosyl nitrite 6 B1 140 103 -37 1.361
NSO sulfinyl amidogen 1 A' 1202 847 -355 1.420
NSO sulfinyl amidogen 2 A' 1010 628 -382 1.608