return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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 wB97X-D/3-21G
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
N2H4 Hydrazine 6 A 780 637 -143 1.224
C2N2 Cyanogen 4 Πg 503 787 284 0.639
HCCBr bromoacetylene 4 Π 618 924 306 0.669
HCCBr bromoacetylene 5 Π 295 440 145 0.670
CaO Calcium monoxide 1 Σ 723 582 -141 1.242
LiOH lithium hydroxide 3 Π 257 429 172 0.598
SiF2+ Silicon difluoride cation 2 A1 350 285 -65 1.226
CFCl chlorofluoromethylene 3 A' 447 368 -79 1.214
CFCl2 dichlorofluoromethyl radical 2 A' 747 552 -195 1.354
CH3 Methyl radical 2 torsion A2" 606 498 -108 1.218
CH2Cl chloromethyl radical 4 B1 402 -156 -558 -2.571
PF5 Phosphorus pentafluoride 8 E" 520 415 -105 1.252
H2O2 Hydrogen peroxide 4 torsion A 371 72 -299 5.126
SF4 Sulfur tetrafluoride 3 A1 532 437 -95 1.217
SF4 Sulfur tetrafluoride 4 A1 228 125 -103 1.821
CaBr2 Calcium dibromide 3 Πu 72 44 -28 1.626
ClF3 Chlorine trifluoride 3 A1 328 258 -70 1.272
ClF3 Chlorine trifluoride 4 B1 328 255 -73 1.287
ClF3 Chlorine trifluoride 6 B2 442 328 -114 1.346
OClO- Chlorine dioxide anion 1 A1 790 547 -243 1.445
OClO- Chlorine dioxide anion 2 A1 418 272 -146 1.535
OClO- Chlorine dioxide anion 3 B2 823 654 -169 1.258
OClO Chlorine dioxide 1 A1 946 731 -214 1.293
OClO Chlorine dioxide 2 A1 448 326 -121 1.372
OClO Chlorine dioxide 3 B2 1110 815 -295 1.361
BCl3+ Boron Trichloride cation 3 E' 1104 722 -382 1.530
C3O Tricarbon monoxide 5 Π 109 201 92 0.543
Li2O dilithium oxide 3 Πu 112 83 -28 1.341
C3 carbon trimer 3 Πu 63 182 119 0.348
S3 Sulfur trimer 2 A1 281 503 222 0.559
NI3 Nitrogen triiodide 3 E 354 583 229 0.607
H2S2 Disulfane 4 torsion A 417 336 -82 1.243
SeF4 Selenium tetrafluoride 4 A1 156 117 -39 1.331
XeF4 Xenon tetrafluoride 5 B2u 216 139 -77 1.549
XeF4 Xenon tetrafluoride 7 Eu 161 127 -34 1.264
H3O+ hydronium cation 2 A1 954 537 -417 1.777
SiC2 Silicon dicarbide 3 B2 196 -136 -332 -1.444
N2O4 Dinitrogen tetroxide 9 B2u 265 216 -49 1.229
AlCN Aluminum monocyanide 3 Π 132 278 146 0.475
CaS Calcium sulfide 1 Σ 459 376 -82 1.219
SSO Disulfur monoxide 2 A' 679 534 -145 1.271
SSO Disulfur monoxide 3 A' 380 300 -80 1.266
OPCl Phosphorus oxychloride 3 A' 492 251 -241 1.959
S2N2 Disulfur dinitride 4 B2u 790 572 -218 1.381
S2N2 Disulfur dinitride 6 B3u 474 316 -158 1.501
ClOF3 Chlorine trifluoride oxide 1 A' 1222 895 -327 1.366
ClOF3 Chlorine trifluoride oxide 4 A' 482 351 -131 1.373
ClOF3 Chlorine trifluoride oxide 5 A' 319 222 -97 1.437
ClOF3 Chlorine trifluoride oxide 6 A' 224 154 -70 1.450
ClOF3 Chlorine trifluoride oxide 8 A" 499 346 -153 1.443
ClOF3 Chlorine trifluoride oxide 9 A" 412 289 -123 1.424
CHFCl Chlorofluoromethyl radical 6 A 540 360 -180 1.501
HN3+ Hydrazoic acid cation 4 A' 850 611 -239 1.390
SNO Nitrogen oxide sulfide 3 A' 792 457 -336 1.735
INO Nitrosyl iodide 2 A' 216 537 321 0.402
INO Nitrosyl iodide 3 A' 470 265 -205 1.773
AlNC Aluminum isocyanide 3 Π 100 202 102 0.494
NH3 Ammonia 2 torsion A1 950 667 -283 1.425
SO3 Sulfur trioxide 1 A1' 1065 886 -179 1.202
SO3 Sulfur trioxide 2 A2" 498 322 -176 1.546
SO3 Sulfur trioxide 4 E' 530 417 -113 1.272
SFCl Sulfur chloride fluoride 2 A' 552 453 -99 1.219
SFCl Sulfur chloride fluoride 3 A' 277 206 -71 1.346
BrOO Bromine dioxide 1 A' 1487 1116 -371 1.333
SiH5+ Silane, protonated 1 A' 3694 4114 420 0.898
CHCl2 dichloromethyl radical 4 A' 190 280 90 0.679
CH3SO2NH2 methanesulfonamide 11 A' 689 556 -133 1.240
CH3SO2NH2 methanesulfonamide 12 A' 533 421 -112 1.267
CH3SO2NH2 methanesulfonamide 13 A' 493 365 -128 1.351
CH3SO2NH2 methanesulfonamide 14 A' 318 259 -59 1.228
CH3SO2NH2 methanesulfonamide 21 A" 429 325 -104 1.320
SF6 Sulfur Hexafluoride 4 T1u 616 459 -156 1.340
SF6 Sulfur Hexafluoride 5 T2g 525 385 -140 1.364
SF6 Sulfur Hexafluoride 6 T2u 347 253 -94 1.374
GeO2 Germanium dioxide 3 Πu 196 -84 -279 -2.339
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 598 261 0.564
H2CS- thioformaldehyde anion 4 B1 450 152 -298 2.967
C6H6 Benzvalene 10 A1 996 817 -179 1.220
C2H4F2 1,2-difluoroethane 18 Bu 295 245 -50 1.204
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 763 -2316 4.034
HCNO fulminic acid 5 torsion Π 224 552 328 0.406
C3O2 Carbon suboxide 6 Πu 550 819 269 0.671
C3O2 Carbon suboxide 7 Πu 61 149 88 0.409
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1040 -351 1.337
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1310 420 0.679
C4H8 cyclobutane 6 torsion A1 199 154 -45 1.291
CH3CH2CHO Propanal 24 torsion A" 135 104 -31 1.296
C3F6 hexafluoropropene 21 A" 60 -5 -65 -11.366
CHSNH2 thioformamide 12 A" 393 582 189 0.675
C2H2O2 Ethanedial 7 torsion Au 127 203 76 0.626
CH3CH2CH2CH3 Butane 5 Ag 1442 443 -999 3.257
CH3CH2CH2CH3 Butane 8 Ag 1151 856 -295 1.344
CH3CH2CH2CH3 Butane 25 Bg 803 1572 769 0.511
CH3CH2CH2CH3 Butane 30 Bu 1461 3075 1614 0.475
CH3CH2CH2CH3 Butane 35 Bu 964 3144 2180 0.307
CH3SCH3+ dimethyl sulfide cation 15 B1 172 101 -71 1.710
CH2I2 Diiodomethane 3 A1 704 495 -209 1.422
CH2I2 Diiodomethane 4 A1 285 123 -162 2.320
CH3CHO+ acetaldehyde cation 15 A" 145 97 -48 1.490
C2H6O2S Dimethyl sulfone 8 A1 496 413 -83 1.201
C2H6O2S Dimethyl sulfone 13 A2 326 213 -113 1.529
C2H6O2S Dimethyl sulfone 19 B1 396 292 -104 1.357
C2H6O2S Dimethyl sulfone 20 B1 262 169 -93 1.546
C2H6O2S Dimethyl sulfone 27 B2 465 333 -132 1.397
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 315 -67 1.213
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 241 -92 1.383
CH3OH Methyl alcohol 12 torsion A" 200 374 174 0.534
SiH2D2 silane-d2 6 B1 2183 1599 -584 1.365
SiH2D2 silane-d2 8 B2 1601 2213 612 0.723
C2H4O4 Formic acid dimer 2 Ag 2949 2348 -601 1.256
C2H4O4 Formic acid dimer 24 Bu 268 415 147 0.645
BH3PH3 borane phosphine 5 A1 572 444 -128 1.290
B5H9 pentaborane9 13 B1 240 634 394 0.378
B5H9 pentaborane9 16 B2 1036 827 -209 1.253
B5H9 pentaborane9 18 B2 600 494 -106 1.214
B5H9 pentaborane9 22 E 1409 1122 -287 1.255
H3AlO3 Aluminum hydroxide 8 E' 655 484 -171 1.352
H2OH2O water dimer 6 A' 311 554 243 0.561
H2OH2O water dimer 7 A' 143 294 151 0.486
H2OH2O water dimer 8 A' 103 222 119 0.464
H2OH2O water dimer 10 A" 523 901 378 0.580
H2OH2O water dimer 11 A" 108 230 122 0.470
H2OH2O water dimer 12 A" 88 138 50 0.638
C5H6 Propellane 9 A2" 615 492 -123 1.251
H2CNCN cyanamide, methylene 3 A' 2208 3113 905 0.709
H2CNCN cyanamide, methylene 4 A' 1621 2327 706 0.696
C2H3NO Nitrosoethylene 11 A' 490 339 -151 1.445
ONNO NO dimer 2 A1 239 526 286 0.455
ONNO NO dimer 3 A1 135 340 205 0.396
ONNO NO dimer 4 torsion A2 117 230 113 0.510
ONNO NO dimer 6 B2 429 747 318 0.574
SSCl2 Thiothionyl chloride 1 A' 699 555 -144 1.259
NSO sulfinyl amidogen 1 A' 1202 913 -289 1.316
NSO sulfinyl amidogen 2 A' 1010 581 -429 1.738