return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

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 PBEPBE/STO-3G
Calculated values were scaled by 0.9136.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 torsion A" 145 89 -56 1.632
C3H4O2 β–Propiolactone 21 A" 113 170 57 0.663
CH3COOH Acetic acid 11 A' 657 450 -207 1.461
CH3COOH Acetic acid 18 torsion A" 93 34 -59 2.738
CH3OH Methyl alcohol 12 torsion A" 200 378 178 0.529
C2H4+ Ethylene cation 4 torsion Au 84 -401 -485 -0.210
CH2I2 Diiodomethane 3 A1 704 483 -221 1.459
CH2I2 Diiodomethane 4 A1 285 119 -166 2.394
HNCO Isocyanic acid 5 A' 577 438 -139 1.318
HNCO Isocyanic acid 6 A" 656 465 -192 1.412
CH3COCl Acetyl Chloride 15 torsion A" 166 107 -59 1.558
CF4 Carbon tetrafluoride 2 E 435 312 -123 1.396
CF4 Carbon tetrafluoride 4 T2 631 471 -160 1.340
C6H4O2 parabenzoquinone 30 B3u 109 79 -30 1.380
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 torsion Au 123 93 -30 1.327
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 A 125 84 -41 1.483
CH3OCHO methyl formate 18 torsion A" 130 57 -73 2.289
C3H2N2 Malononitrile 6 A1 167 126 -41 1.328
CH3CH2CHO Propanal 24 torsion A" 135 79 -56 1.699
C4H8O2 1,4-Dioxane 19 Au 288 203 -85 1.417
CO2 Carbon dioxide 3 Πu 667 435 -232 1.533
KCN Potassium cyanide 3 A' 139 232 93 0.599
CH2ClCHO chloroacetaldehyde 10 A' 226 161 -65 1.407
CH2ClCHO chloroacetaldehyde 15 A" 59 114 55 0.515
CH2ClCHO chloroacetaldehyde 15 torsion A 27 60 33 0.447
C3H6O 2-Propen-1-ol 24 A 188 80 -108 2.343
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 89 -34 1.388
C2H4O3 trioxolane124 21 B 193 59 -134 3.256
C2H2N4 sym-tetrazine 5 Au 335 175 -160 1.915
C2H2N4 sym-tetrazine 13 B2u 883 670 -213 1.319
C2H2N4 sym-tetrazine 18 B3u 254 -38 -292 -6.734
CH3CH2CH2CH3 Butane 5 Ag 1442 391 -1051 3.683
CH3CH2CH2CH3 Butane 8 Ag 1151 822 -329 1.400
CH3CH2CH2CH3 Butane 30 Bu 1461 2995 1534 0.488
CH3CH2CH2CH3 Butane 34 Bu 1009 3121 2112 0.323
CH3CH2CH2Br n-propyl bromide 27 torsion A" 133 98 -35 1.354
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 65 -26 1.406
CH2BrCH2Br Ethane, 1,2-dibromo- 10 torsion Au 118 84 -34 1.407
CH2NN diazomethane 9 B2 420 317 -103 1.325
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 92 -30 1.327
COFCl Carbonic chloride fluoride 6 A" 667 502 -165 1.329
CF2O Carbonic difluoride 3 A1 584 441 -143 1.324
CF2O Carbonic difluoride 4 B1 774 551 -223 1.406
CF2O Carbonic difluoride 6 B2 626 472 -154 1.325
C6H5CHO benzaldehyde 25 A' 224 167 -57 1.343
C6H5NO2 Nitrobenzene 13 A1 399 302 -97 1.320
C6H5NO2 Nitrobenzene 36 B2 265 150 -115 1.771
CHF2CHF2 1,1,2,2-tetrafluoroethane 6 Ag 361 269 -92 1.341
CHF2CHF2 1,1,2,2-tetrafluoroethane 9 Au 210 130 -80 1.610
CHF2CHF2 1,1,2,2-tetrafluoroethane 10 Au 82 13 -69 6.422
NH2CN cyanamide 5 torsion A' 408 594 186 0.687
CH3CF3 Ethane, 1,1,1-trifluoro- 6 torsion A2 225 121 -104 1.854
C2ClF3 Ethene, chlorotrifluoro- 9 A' 188 141 -47 1.333
C2ClF3 Ethene, chlorotrifluoro- 10 A" 539 376 -163 1.433
C2ClF3 Ethene, chlorotrifluoro- 11 A" 368 267 -101 1.379
C2ClF3 Ethene, chlorotrifluoro- 12 A" 174 131 -43 1.332
CF2CCl2 difluorodichloroethylene 6 A2 167 125 -42 1.339
CF2CCl2 difluorodichloroethylene 8 B1 323 233 -90 1.388
CF2CCl2 difluorodichloroethylene 12 B2 192 136 -56 1.416
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 481 -151 1.315
C3F8 perfluoropropane 7 A1 383 279 -104 1.373
C3F8 perfluoropropane 8 A1 318 218 -100 1.458
C3F8 perfluoropropane 9 A1 151 88 -63 1.716
C3F8 perfluoropropane 12 A2 347 254 -93 1.364
C3F8 perfluoropropane 13 A2 276 141 -135 1.959
C3F8 perfluoropropane 18 B1 461 343 -118 1.343
C3F8 perfluoropropane 19 B1 219 128 -91 1.709
C3F8 perfluoropropane 25 B2 537 407 -130 1.319
C3F8 perfluoropropane 26 B2 337 235 -102 1.436
C3F8 perfluoropropane 27 B2 276 175 -101 1.580
CF3Cl Methane, chlorotrifluoro- 3 A1 476 360 -116 1.322
CF3Cl Methane, chlorotrifluoro- 6 E 350 253 -97 1.386
CF2Cl2 difluorodichloromethane 4 A1 262 194 -68 1.353
CF2Cl2 difluorodichloromethane 5 A2 322 244 -78 1.322
CH3NO2 Methane, nitro- 8 A' 657 477 -180 1.377
CH3NO2 Methane, nitro- 9 A' 603 436 -167 1.384
CH3NO2 Methane, nitro- 14 A" 475 354 -121 1.342
CH3CHCl2 Ethane, 1,1-dichloro- 18 torsion A" 274 203 -71 1.352
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 198 -78 1.391
CH3CH(CH3)CH3 Isobutane 24 E 280 213 -67 1.316
CH3SCH3+ dimethyl sulfide cation 15 B1 172 87 -85 1.981
CH3COF Acetyl fluoride 15 torsion A" 123 63 -60 1.953
CHONH2 formamide 12 torsion A" 289 -323 -611 -0.895
CH3NO3 Methyl nitrate 11 A' 578 417 -161 1.387
CH3NO3 Methyl nitrate 16 A" 758 482 -276 1.572
CH3ONO Methyl nitrite 15 torsion A" 186 65 -121 2.880
C2Cl6 hexachloroethane 12 Eu 169 127 -42 1.334
C2H6O2S Dimethyl sulfone 6 A1 1013 771 -242 1.314
C2H6O2S Dimethyl sulfone 7 A1 703 489 -214 1.439
C2H6O2S Dimethyl sulfone 8 A1 496 261 -235 1.897
C2H6O2S Dimethyl sulfone 9 A1 294 187 -107 1.573
C2H6O2S Dimethyl sulfone 13 A2 326 178 -148 1.834
C2H6O2S Dimethyl sulfone 19 B1 396 243 -153 1.628
C2H6O2S Dimethyl sulfone 20 B1 262 78 -184 3.373
C2H6O2S Dimethyl sulfone 26 B2 771 471 -300 1.636
C2H6O2S Dimethyl sulfone 27 B2 465 243 -222 1.911
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 232 -76 1.327
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 498 -197 1.395
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 246 -87 1.354
C4H10O Ethoxy ethane 12 A1 240 178 -62 1.349
C4H10O Ethoxy ethane 27 B1 245 182 -63 1.346
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 torsion A2 193 133 -60 1.451
CHSNH2 thioformamide 12 A" 393 -292 -685 -1.348
C2F4 Tetrafluoroethylene 7 B2g 508 281 -227 1.809
C2F4 Tetrafluoroethylene 9 B2u 218 155 -63 1.409
C3F6 hexafluoropropene 13 A' 289 188 -101 1.534
C3F6 hexafluoropropene 14 A' 171 126 -45 1.358
C3F6 hexafluoropropene 16 A" 648 488 -160 1.328
C3F6 hexafluoropropene 17 A" 559 413 -146 1.353
C3F6 hexafluoropropene 19 A" 255 186 -69 1.368
C3F6 hexafluoropropene 20 A" 126 96 -30 1.315
C3F6 hexafluoropropene 21 A" 60 20 -40 2.931
GaAs Gallium arsenide 1 Σ 209 478 269 0.438
CaO Calcium monoxide 1 Σ 723 539 -184 1.340
LiOH lithium hydroxide 3 Π 257 655 398 0.392
C5H8 Cyclopentene 18 torsion A' 254 45 -209 5.700
H2 Hydrogen diatomic 1 Σg 4161 4567 405 0.911
SiF2+ Silicon difluoride cation 2 A1 350 239 -111 1.463
GeH3CH3 methyl germane 6 A2 157 119 -38 1.322
C4H8 cyclobutane 6 torsion A1 199 92 -107 2.166
FCO+ Carbonyl fluoride cation 3 Π 650 383 -267 1.698
C3H4N2 1H-Pyrazole 21 A" 516 359 -157 1.438
C3H4N2 1H-Imidazole 21 A" 539 410 -129 1.316
CH2N4 1H-Tetrazole 15 A" 578 403 -175 1.436
C4H4N2 Pyridazine 13 A2 421 302 -119 1.392
CH3OO methylperoxy radical 12 torsion A" 170 98 -72 1.740
CF3CN Acetonitrile, trifluoro- 4 A1 522 390 -132 1.338
CF3CN Acetonitrile, trifluoro- 8 E 196 127 -69 1.542
CF3CHF2 pentafluoroethane 10 A' 364 260 -104 1.399
CF3CHF2 pentafluoroethane 11 A' 250 164 -86 1.522
CF3CHF2 pentafluoroethane 16 A" 420 307 -113 1.367
CF3CHF2 pentafluoroethane 17 A" 208 131 -77 1.582
CF3CHF2 pentafluoroethane 18 torsion A" 75 16 -59 4.601
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 8 Bg 529 350 -179 1.510
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 12 Bu 175 132 -43 1.327
C6F6 hexafluorobenzene 8 B2g 205 151 -54 1.359
CH3CHFCH3 2-Fluoropropane 15 A' 262 187 -75 1.402
CH3CHFCH3 2-Fluoropropane 27 A" 243 156 -87 1.562
CHF2CH2F Ethane, 1,1,2-trifluoro 18 A 117 41 -76 2.836
CHF2CH2F Ethane, 1,1,2-trifluoro 17 A" 381 284 -97 1.344
C4H6O2 2,3-Butanedione 9 Ag 614 450 -164 1.363
C4H6O2 2,3-Butanedione 16 torsion Au 48 -33 -81 -1.449
C4H6O2 2,3-Butanedione 21 torsion Bg 240 21 -219 11.622
C4H6O2 2,3-Butanedione 30 Bu 250 172 -78 1.451
CH(CN)3 tricyanomethane 12 E 149 111 -38 1.337
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 997 -394 1.396
CH2FCH2CH3 1-Fluoropropane 27 torsion A" 129 98 -31 1.315
CH2FCH2CH3 1-Fluoropropane 27 A 141 100 -41 1.409
F2CCCF2 tetrafluoroallene 4 B1 165 123 -42 1.345
CH2CO Ketene 6 B1 528 395 -133 1.336
CNN Diazocarbene 3 Π 396 245 -151 1.616
OCS Carbonyl sulfide 3 Π 520 396 -124 1.314
C3O2 Carbon suboxide 7 Πu 61 113 52 0.538
HCNO fulminic acid 5 torsion Π 224 -466 -690 -0.481
HNCS Isothiocyanic acid 6 A" 539 405 -134 1.330
CH3OC2H5 Ethane, methoxy- 29 A" 248 173 -75 1.433
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 639 -2440 4.821
CH2CHO Vinyloxy radical 12 torsion A" 404 -399 -803 -1.014
C5H8 1,4-Pentadiene 16 A 137 266 129 0.514
C5H8 1,4-Pentadiene 17 torsion A 102 68 -34 1.493
C5H8 1,4-Pentadiene 17 torsion A 102 68 -34 1.493
P(CH3)3 trimethylphosphine 22 E 259 167 -92 1.549
C2H4F2 1,2-difluoroethane 10 torsion Au 117 65 -52 1.805
C2H4F2 1,2-difluoroethane 10 A 147 94 -53 1.566
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 81 -36 1.441
C6H6 Benzvalene 10 A1 996 743 -253 1.341
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 torsion A" 138 84 -54 1.648
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A 128 84 -44 1.524
C5H8O Methyl cyclopropyl ketone 21 A' 246 181 -65 1.357
C5H8O Methyl cyclopropyl ketone 36 A" 61 30 -31 2.040
CH2CHCH2F Allyl Fluoride 14 A' 268 198 -70 1.352
H2CS- thioformaldehyde anion 4 B1 450 -357 -807 -1.259
GeO2 Germanium dioxide 2 Σu 1062 762 -299 1.393
GeO2 Germanium dioxide 3 Πu 196 122 -73 1.597
CF3OH trifluoromethanol 6 A' 635 471 -164 1.348
CF3OH trifluoromethanol 8 A' 440 316 -124 1.393
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 324 -132 1.408
Si2H6 disilane 4 torsion A1u 131 77 -54 1.707
CFCl2 dichlorofluoromethyl radical 2 A' 747 560 -187 1.335
C2H5 Ethyl radical 9 A' 528 379 -149 1.394
CH3 Methyl radical 2 torsion A2" 606 -154 -761 -3.931
CF3+ Trifluoromethyl cation 2 A2" 809 539 -270 1.500
CHFCHClz (Z)-1-Chloro-2-fluoroethene 9 A' 205 155 -50 1.319
C4H9N Cyclobutylamine 21 A' 174 100 -74 1.738
SF6 Sulfur Hexafluoride 1 A1g 774 545 -228 1.419
SF6 Sulfur Hexafluoride 4 T1u 616 330 -286 1.868
SF6 Sulfur Hexafluoride 5 T2g 525 276 -249 1.901
SF6 Sulfur Hexafluoride 6 T2u 347 193 -154 1.796
HOCO Hydrocarboxyl radical 5 A' 620 454 -166 1.367
CH2OH Hydroxymethyl radical 8 torsion A 482 689 207 0.700
CH2OH Hydroxymethyl radical 9 torsion A 234 511 277 0.458
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 843 -293 1.347
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 152 -112 1.740
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 93 -265 3.836
HCCN cyanomethylene 5 Π 129 -160 -289 -0.807
SO2F2 Sulfuryl fluoride 1 A1 1269 851 -418 1.490
SO2F2 Sulfuryl fluoride 2 A1 848 577 -271 1.471
SO2F2 Sulfuryl fluoride 3 A1 544 242 -302 2.248
SO2F2 Sulfuryl fluoride 4 A1 385 168 -217 2.291
SO2F2 Sulfuryl fluoride 5 A2 388 177 -211 2.196
SO2F2 Sulfuryl fluoride 6 B1 885 621 -264 1.426
SO2F2 Sulfuryl fluoride 7 B1 539 237 -302 2.276
SO2F2 Sulfuryl fluoride 8 B2 1502 979 -523 1.533
SO2F2 Sulfuryl fluoride 9 B2 553 261 -292 2.117
CH3SO2NH2 methanesulfonamide 10 A' 778 514 -264 1.515
CH3SO2NH2 methanesulfonamide 11 A' 689 475 -214 1.452
CH3SO2NH2 methanesulfonamide 12 A' 533 257 -276 2.075
CH3SO2NH2 methanesulfonamide 13 A' 493 228 -265 2.160
CH3SO2NH2 methanesulfonamide 14 A' 318 169 -149 1.877
CH3SO2NH2 methanesulfonamide 18 A" 1315 995 -320 1.322
CH3SO2NH2 methanesulfonamide 21 A" 429 233 -196 1.838
CH2Cl chloromethyl radical 4 B1 402 -416 -818 -0.967
HNC+ hydrogen isocyanide cation 3 Π 578 393 -185 1.471
TeO2 Tellurium Dioxide 1 A1 823 616 -207 1.336
TeO2 Tellurium Dioxide 3 B2 853 624 -229 1.366
SeO2 Selenium dioxide 2 A1 373 276 -96 1.348
SeO2 Selenium dioxide 3 B2 966 716 -249 1.348
SO2 Sulfur dioxide 1 A1 1151 875 -276 1.315
SO2 Sulfur dioxide 2 A1 518 358 -160 1.447
SO2 Sulfur dioxide 3 B2 1362 909 -453 1.498
SO3 Sulfur trioxide 1 A1' 1065 706 -359 1.509
SO3 Sulfur trioxide 2 A2" 498 155 -343 3.220
SO3 Sulfur trioxide 3 E' 1391 894 -497 1.555
SO3 Sulfur trioxide 4 E' 530 249 -281 2.128
C2Cl2 dichloroacetylene 4 Πg 333 248 -85 1.340
HClO4 perchloric acid 2 A' 1307 774 -533 1.688
HClO4 perchloric acid 3 A' 1180 632 -548 1.866
HClO4 perchloric acid 4 A' 1038 559 -479 1.858
HClO4 perchloric acid 5 A' 711 354 -357 2.010
HClO4 perchloric acid 6 A' 569 180 -389 3.168
HClO4 perchloric acid 7 A' 548 161 -387 3.406
HClO4 perchloric acid 8 A' 405 121 -284 3.335
HClO4 perchloric acid 9 A" 1242 627 -615 1.982
HClO4 perchloric acid 10 A" 576 168 -408 3.421
HClO4 perchloric acid 11 A" 408 126 -282 3.248
HClO4 perchloric acid 12 A" 191 -34 -225 -5.604
ClFO3 Perchloryl fluoride 1 A1 1061 560 -501 1.896
ClFO3 Perchloryl fluoride 2 A1 715 399 -316 1.792
ClFO3 Perchloryl fluoride 3 A1 549 160 -389 3.438
ClFO3 Perchloryl fluoride 4 E 1315 643 -672 2.046
ClFO3 Perchloryl fluoride 5 E 589 174 -415 3.380
ClFO3 Perchloryl fluoride 6 E 405 113 -292 3.572
SiO2 silicon dioxide 3 Πu 273 118 -154 2.308
NaH sodium hydride 1 Σ 1133 1794 661 0.632
H2SO4 Sulfuric acid 3 A 1136 838 -298 1.355
H2SO4 Sulfuric acid 4 A 831 537 -294 1.548
H2SO4 Sulfuric acid 5 A 548 265 -283 2.068
H2SO4 Sulfuric acid 6 A 422 227 -195 1.858
H2SO4 Sulfuric acid 7 A 379 152 -227 2.491
H2SO4 Sulfuric acid 8 A 224 129 -95 1.743
H2SO4 Sulfuric acid 12 B 882 581 -301 1.519
H2SO4 Sulfuric acid 13 B 558 256 -302 2.183
H2SO4 Sulfuric acid 14 B 506 244 -262 2.073
H2SO4 Sulfuric acid 15 torsion B 288 207 -80 1.387
H2SO4 Sulfuric acid 15 torsion B 288 207 -80 1.387
NaF sodium fluoride 1 Σ 529 770 241 0.686
MgH2 magnesium dihydride 2 Σu 1572 2098 526 0.749
HNO3 Nitric acid 6 A' 647 460 -187 1.407
HNO3 Nitric acid 7 A' 579 365 -214 1.587
HNO3 Nitric acid 8 A" 762 492 -270 1.549
SOCl2 thionyl chloride 3 A' 344 258 -86 1.332
SOCl2 thionyl chloride 4 A' 194 115 -79 1.688
N2 Nitrogen diatomic 1 Σg 1733 1272 -462 1.363
NF3 Nitrogen trifluoride 4 E 492 368 -124 1.336
PF3 Phosphorus trifluoride 2 A1 487 359 -128 1.357
GeF4 Germanium tetrafluoride 2 E 203 125 -78 1.626
GeF4 Germanium tetrafluoride 3 T2 807 516 -291 1.563
GeF4 Germanium tetrafluoride 4 T2 274 153 -121 1.794
IF5 pentafluoroiodine 1 A1 710 467 -243 1.519
IF5 pentafluoroiodine 2 A1 616 411 -205 1.500
IF5 pentafluoroiodine 3 A1 318 214 -104 1.487
IF5 pentafluoroiodine 4 B1 276 149 -127 1.854
IF5 pentafluoroiodine 5 B2 604 419 -185 1.442
IF5 pentafluoroiodine 8 E 324 231 -93 1.400
IF5 pentafluoroiodine 9 E 189 112 -77 1.687
BeF2 Beryllium fluoride 3 Πu 343 259 -84 1.325
HSO3F Fluorosulfonic acid 2 A 1486 1094 -392 1.359
HSO3F Fluorosulfonic acid 4 A 1150 843 -307 1.364
HSO3F Fluorosulfonic acid 5 A 896 607 -289 1.477
HSO3F Fluorosulfonic acid 6 A 823 549 -274 1.498
HSO3F Fluorosulfonic acid 7 A 562 252 -310 2.229
HSO3F Fluorosulfonic acid 8 A 551 248 -303 2.226
HSO3F Fluorosulfonic acid 9 A 518 240 -278 2.157
HSO3F Fluorosulfonic acid 10 A 409 227 -182 1.803
HSO3F Fluorosulfonic acid 11 A 390 159 -231 2.460
HSO3F Fluorosulfonic acid 12 A 266 152 -114 1.753
FNO3 Fluorine nitrate 7 A' 303 188 -115 1.609
FNO3 Fluorine nitrate 8 A" 709 431 -278 1.645
CaBr2 Calcium dibromide 3 Πu 72 48 -24 1.506
ClF3 Chlorine trifluoride 1 A1 752 521 -231 1.444
ClF3 Chlorine trifluoride 3 A1 328 192 -136 1.707
ClF3 Chlorine trifluoride 4 B1 328 196 -132 1.674
ClF3 Chlorine trifluoride 6 B2 442 251 -191 1.761
SO2Cl2 Sulfuryl chloride 1 A1 1205 858 -347 1.404
SO2Cl2 Sulfuryl chloride 2 A1 577 372 -205 1.551
SO2Cl2 Sulfuryl chloride 3 A1 408 228 -180 1.786
SO2Cl2 Sulfuryl chloride 4 A1 218 97 -121 2.250
SO2Cl2 Sulfuryl chloride 5 A2 282 153 -129 1.842
SO2Cl2 Sulfuryl chloride 6 B1 586 387 -199 1.515
SO2Cl2 Sulfuryl chloride 7 B1 388 205 -183 1.897
SO2Cl2 Sulfuryl chloride 8 B2 1434 951 -483 1.507
SO2Cl2 Sulfuryl chloride 9 B2 362 198 -164 1.824
HeH+ Helium hydride cation 1 Σ 2911 2216 -695 1.313
N2O Nitrous oxide 3 Π 589 389 -200 1.516
Cl3PO Phosphoryl chloride 3 A1 266 182 -84 1.462
Cl3PO Phosphoryl chloride 5 E 333 220 -113 1.512
Cl3PO Phosphoryl chloride 6 E 187 125 -62 1.499
PCl5 Phosphorus pentachloride 6 E' 273 207 -66 1.321
PCl5 Phosphorus pentachloride 7 E' 100 55 -45 1.812
PCl5 Phosphorus pentachloride 8 E" 282 197 -85 1.431
OClO- Chlorine dioxide anion 1 A1 790 498 -292 1.587
OClO- Chlorine dioxide anion 2 A1 418 165 -253 2.532
OClO- Chlorine dioxide anion 3 B2 823 523 -300 1.573
OClO Chlorine dioxide 1 A1 946 644 -301 1.468
OClO Chlorine dioxide 2 A1 448 219 -228 2.041
OClO Chlorine dioxide 3 B2 1110 496 -614 2.236
NH2OH hydroxylamine 9 torsion A" 386 159 -227 2.427
AsF5 Arsenic pentafluoride 1 A1' 734 556 -178 1.321
AsF5 Arsenic pentafluoride 4 A2" 400 287 -113 1.393
AsF5 Arsenic pentafluoride 5 E' 811 605 -206 1.340
AsF5 Arsenic pentafluoride 6 E' 372 247 -125 1.503
AsF5 Arsenic pentafluoride 7 E' 123 18 -105 6.760
AsF5 Arsenic pentafluoride 8 E" 386 270 -116 1.428
AlF3 Aluminum trifluoride 2 A2" 297 191 -106 1.556
AlF3 Aluminum trifluoride 4 E' 263 196 -67 1.343
SeF6 Selenium hexafluoride 1 A1g 707 503 -204 1.406
SeF6 Selenium hexafluoride 2 Eg 659 501 -158 1.316
SeF6 Selenium hexafluoride 4 T1u 437 253 -184 1.725
SeF6 Selenium hexafluoride 5 T2g 405 231 -174 1.755
SeF6 Selenium hexafluoride 6 T2u 264 161 -103 1.636
SiF4 Silicon tetrafluoride 2 E 268 184 -84 1.460
SiF4 Silicon tetrafluoride 4 T2 389 266 -123 1.461
GaF3 Gallium trifluoride 2 A2" 202 117 -85 1.722
GaF3 Gallium trifluoride 3 E' 745 349 -396 2.135
GaF3 Gallium trifluoride 4 E' 192 -277 -469 -0.692
FOOF Perfluoroperoxide 5 B 614 1034 420 0.594
F2SO Thionyl Fluoride 1 A' 1335 974 -361 1.371
F2SO Thionyl Fluoride 3 A' 530 332 -199 1.600
F2SO Thionyl Fluoride 4 A' 378 215 -163 1.756
F2SO Thionyl Fluoride 6 A" 393 256 -136 1.531
HN3 hydrogen azide 5 A' 534 379 -155 1.410
HN3 hydrogen azide 6 A" 607 425 -182 1.428
H2O2 Hydrogen peroxide 4 torsion A 371 188 -183 1.978
NH3+ ammonia cation 2 A2" 903 635 -269 1.423
PF5 Phosphorus pentafluoride 1 A1' 816 596 -220 1.369
PF5 Phosphorus pentafluoride 4 A2" 575 362 -213 1.587
PF5 Phosphorus pentafluoride 6 E' 533 327 -206 1.631
PF5 Phosphorus pentafluoride 7 torsion E' 174 57 -117 3.044
PF5 Phosphorus pentafluoride 8 E" 520 318 -202 1.633
BF3+ boron trifluoride cation 5 B2 1791 955 -836 1.875
NO+ nitric oxide cation 1 Σ 2344 1711 -634 1.370
NO2 Nitrogen dioxide 2 A1 750 556 -194 1.348
NO2+ Nitrogen dioxide cation 1 Σg 1397 1054 -343 1.325
NO2+ Nitrogen dioxide cation 3 Πu 639 365 -274 1.752
BCl3+ Boron Trichloride cation 3 E' 1104 778 -326 1.418
N2O3 Dinitrogen trioxide 7 A' 205 143 -62 1.433
N2O3 Dinitrogen trioxide 9 torsion A" 63 124 61 0.506
AsSe Arsenic monoselenide 1 Σ 280 408 128 0.686
GaO Gallium monoxide 1 Σ 755 1287 532 0.587
NaO2 Sodium superoxide 2 A1 391 634 244 0.616
NaO2 Sodium superoxide 3 B2 333 520 187 0.640
GaP Gallium monophosphide 1 Σ 284 543 259 0.523
CaOH Calcium monohydroxide 3 Π 353 -437 -790 -0.807
ClOOCl Dichlorine dioxide 1 A 750 1155 405 0.650
NaLi lithium sodium 1 Σ 256 374 118 0.685
NI3 Nitrogen triiodide 1 A1 279 407 128 0.685
ClNO2 Nitryl chloride 4 B1 652 451 -200 1.443
ClNO2 Nitryl chloride 6 B2 408 304 -104 1.341
F3PO Phosphoryl fluoride 1 A1 1417 1077 -340 1.315
F3PO Phosphoryl fluoride 2 A1 873 627 -246 1.393
F3PO Phosphoryl fluoride 3 A1 472 290 -182 1.627
F3PO Phosphoryl fluoride 4 E 991 746 -245 1.328
F3PO Phosphoryl fluoride 5 E 482 254 -228 1.901
F3PO Phosphoryl fluoride 6 E 336 186 -150 1.803
FSSF Difluorodisulfane 3 A 301 213 -88 1.415
FSSF Difluorodisulfane 4 torsion A 183 128 -55 1.431
XeF2 Xenon difluoride 1 Σg 517 287 -230 1.802
XeF2 Xenon difluoride 2 Σu 560 403 -157 1.388
XeF2 Xenon difluoride 3 Πu 213 107 -106 1.988
XeF4 Xenon tetrafluoride 1 A1g 554 249 -305 2.224
XeF4 Xenon tetrafluoride 2 A2u 291 115 -176 2.533
XeF4 Xenon tetrafluoride 3 B1g 524 260 -264 2.018
XeF4 Xenon tetrafluoride 4 B2g 218 66 -152 3.318
XeF4 Xenon tetrafluoride 5 B2u 216 81 -135 2.673
XeF4 Xenon tetrafluoride 6 Eu 586 381 -205 1.539
XeF4 Xenon tetrafluoride 7 Eu 161 39 -122 4.088
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1145 -378 1.330
N2F2 Dinitrogen difluoride, (E)- 4 Au 364 273 -91 1.333
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 301 -122 1.404
GaF Gallium monofluoride 1 Σ 616 1011 395 0.609
MgH+ magnesium monohydride cation 1 Σ 1635 2058 424 0.794
H3PO Phosphine oxide 6 E 853 597 -256 1.428
AlF2Cl Aluminum chloride difluoride 4 B1 260 190 -70 1.367
SF5Cl sulfur chloropentafluoride 3 A1 603 366 -236 1.645
SF5Cl sulfur chloropentafluoride 4 A1 404 262 -142 1.544
SF5Cl sulfur chloropentafluoride 5 B1 504 282 -222 1.784
SF5Cl sulfur chloropentafluoride 9 E 592 322 -270 1.841
SF5Cl sulfur chloropentafluoride 10 E 441 246 -195 1.795
SF5Cl sulfur chloropentafluoride 11 E 273 149 -124 1.832
SiH2D2 silane-d2 8 B2 1601 2433 832 0.658
KrF2 Krypton difluoride 1 Σg 449 321 -128 1.398
KrF2 Krypton difluoride 3 Πu 235 134 -101 1.756
GeH3 Germyl radical 2 A1 663 354 -309 1.871
GeH3 Germyl radical 4 E 857 587 -271 1.461
GaH3 Gallium trihydride 3 E' 1933 2878 945 0.672
SiHF3 trifluorosilane 3 A1 425 305 -120 1.391
SiHF3 trifluorosilane 6 E 306 229 -77 1.336
SeF4 Selenium tetrafluoride 1 A1 747 549 -198 1.360
SeF4 Selenium tetrafluoride 3 A1 361 245 -116 1.472
SeF4 Selenium tetrafluoride 4 A1 156 53 -103 2.928
SeF4 Selenium tetrafluoride 9 B2 409 262 -147 1.561
GaCl3 Gallium trichloride 2 A2" 143 100 -43 1.429
GaCl3 Gallium trichloride 3 E' 464 332 -132 1.397
GaCl3 Gallium trichloride 4 E' 131 -25 -156 -5.162
P2H4 Diphosphine 7 A 169 105 -64 1.612
S3 Sulfur trimer 2 A1 281 570 289 0.493
C4 Carbon tetramer 4 Πg 323 -369 -692 -0.875
C4 Carbon tetramer 5 Πu 160 49 -111 3.266
C3 carbon trimer 3 Πu 63 26 -38 2.461
Li2O dilithium oxide 3 Πu 112 165 53 0.677
SF5 Sulfur pentafluoride 1 A1 892 665 -227 1.341
SF5 Sulfur pentafluoride 3 A1 554 298 -255 1.856
SF5 Sulfur pentafluoride 8 E 525 301 -224 1.742
SF5 Sulfur pentafluoride 9 E 387 186 -201 2.080
N2O4 Dinitrogen tetroxide 3 Ag 265 200 -65 1.322
N2O4 Dinitrogen tetroxide 4 torsion Au 82 55 -27 1.501
N2O4 Dinitrogen tetroxide 6 B1u 755 545 -210 1.385
N2O4 Dinitrogen tetroxide 7 B2g 657 397 -260 1.653
N2O4 Dinitrogen tetroxide 9 B2u 265 53 -212 4.979
N2O4 Dinitrogen tetroxide 11 B3g 480 321 -159 1.495
N2O4 Dinitrogen tetroxide 12 B3u 425 236 -189 1.798
C2H4O4 Formic acid dimer 2 Ag 2949 2032 -917 1.451
C2H4O4 Formic acid dimer 9 Ag 137 234 97 0.584
C2H4O4 Formic acid dimer 24 Bu 268 560 292 0.479
ClONO2 Chlorine nitrate 6 A' 434 329 -105 1.320
ClONO2 Chlorine nitrate 7 A' 273 169 -105 1.622
ClONO2 Chlorine nitrate 8 A" 711 455 -256 1.562
NH4 Ammonium radical 2 E 1581 901 -680 1.756
SiF3 Silicon trifluoride radical 2 A1 406 308 -98 1.316
ClOO chloroperoxy radical 3 A' 201 321 120 0.627
AlH4- Aluminum tetrahydride anion 3 T2 1628 2053 425 0.793
AlP Aluminum monophosphide 1 Σ 470 722 252 0.651
OPCl Phosphorus oxychloride 2 A' 308 452 144 0.681
OPCl Phosphorus oxychloride 3 A' 492 270 -222 1.823
Na2 Sodium diatomic 1 Σg 158 427 269 0.369
F3- trifluoride anion 2 Σu 550 816 266 0.674
H3+ hydrogen trimer cation 2 E' 2521 1805 -716 1.397
Mg2 Magnesium diatomic 1 Σg 48 298 250 0.161
CHFCl Chlorofluoromethyl radical 6 A 540 344 -196 1.570
INO Nitrosyl iodide 2 A' 216 516 300 0.418
INO Nitrosyl iodide 3 A' 470 281 -189 1.675
ClONO chlorine nitrite 5 A' 270 161 -109 1.681
HSO3 Hydroxysulfonyl radical 3 A 1296 757 -540 1.713
HSO3 Hydroxysulfonyl radical 4 A 1097 563 -534 1.947
HSO3 Hydroxysulfonyl radical 5 A 759 551 -208 1.378
HSO3 Hydroxysulfonyl radical 6 A 538 328 -210 1.641
ONONO Nitrosyl nitrite 6 B1 140 105 -35 1.334
ONONO Nitrosyl nitrite 9 B2 380 550 170 0.691
NSO sulfinyl amidogen 1 A' 1202 864 -338 1.392
NSO sulfinyl amidogen 2 A' 1010 648 -362 1.559
ZnCN Zinc monocyanide 2 Σ 418 754 336 0.554
ZnCN Zinc monocyanide 3 Π 212 -123 -335 -1.722
HOSH hydrogen thioperoxide 6 A 445 331 -115 1.346
AlNC Aluminum isocyanide 3 Π 100 61 -39 1.635
ONNO NO dimer 2 A1 239 488 249 0.490
ONNO NO dimer 3 A1 135 250 116 0.537
ONNO NO dimer 4 torsion A2 117 180 63 0.648
ONNO NO dimer 6 B2 429 628 199 0.684
SNO Nitrogen oxide sulfide 3 A' 792 437 -355 1.812
H2COO Dioxymethyl radical 8 A" 848 582 -266 1.458
C2H3NO Nitrosoethylene 11 A' 490 266 -224 1.839
H2CNCN cyanamide, methylene 3 A' 2208 2963 755 0.745
NH2NN+ hydrazoic acid, protonated 6 A' 489 345 -144 1.419
NH2NN+ hydrazoic acid, protonated 9 A" 418 307 -111 1.361
BrONO2 Bromine nitrate 8 A" 728 453 -275 1.608
ClOF3 Chlorine trifluoride oxide 1 A' 1222 678 -544 1.803
ClOF3 Chlorine trifluoride oxide 2 A' 694 434 -260 1.601
ClOF3 Chlorine trifluoride oxide 3 A' 489 359 -130 1.362
ClOF3 Chlorine trifluoride oxide 4 A' 482 212 -270 2.268
ClOF3 Chlorine trifluoride oxide 5 A' 319 161 -158 1.985
ClOF3 Chlorine trifluoride oxide 6 A' 224 58 -166 3.838
ClOF3 Chlorine trifluoride oxide 8 A" 499 256 -243 1.947
ClOF3 Chlorine trifluoride oxide 9 A" 412 193 -219 2.136
H2POH Phosphinous acid 9 A" 375 149 -226 2.518
S2N2 Disulfur dinitride 6 B3u 474 303 -171 1.566
NCO isocyanato radical 3 Π 535 404 -131 1.324
OBrO Bromine dioxide radical 2 A1 312 205 -108 1.525
OBrO Bromine dioxide radical 3 B2 849 527 -321 1.609
B5H9 pentaborane9 13 B1 240 615 375 0.391
B5H9 pentaborane9 16 B2 1036 773 -263 1.339
B5H9 pentaborane9 18 B2 600 417 -183 1.439
B5H9 pentaborane9 22 E 1409 1059 -350 1.331
B4H10 Tetraborane(10) 11 A1 785 545 -240 1.441
B4H10 Tetraborane(10) 12 A1 559 204 -355 2.734
B4H10 Tetraborane(10) 19 A2 662 378 -284 1.751
B4H10 Tetraborane(10) 36 B2 236 361 125 0.653