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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 B2PLYP=FULLultrafine/3-21G*
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 381 181 0.525
CH2I2 Diiodomethane 3 A1 704 492 -212 1.431
CH2I2 Diiodomethane 4 A1 285 116 -169 2.464
CH2I2 Diiodomethane 7 B1 896 742 -154 1.207
CH2I2 Diiodomethane 9 B2 738 593 -145 1.246
CH3SCH3+ dimethyl sulfide cation 15 B1 172 131 -41 1.316
CH3CH2CH2CH3 Butane 5 Ag 1442 434 -1008 3.324
CH3CH2CH2CH3 Butane 7 Ag 1361 846 -515 1.608
CH3CH2CH2CH3 Butane 30 Bu 1461 3071 1610 0.476
CH3CH2CH2CH3 Butane 35 Bu 964 3138 2174 0.307
C2H2O2 Ethanedial 7 torsion Au 127 206 79 0.617
C3F6 hexafluoropropene 21 A" 60 -9 -69 -7.037
C2H2N2O Furazan 15 B2 888 725 -163 1.226
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1028 -363 1.354
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1316 426 0.676
C2N2 Cyanogen 4 Πg 503 771 268 0.653
C3H6O Oxetane 23 B2 1228 970 -258 1.266
C3O2 Carbon suboxide 7 Πu 61 140 79 0.437
HCNO fulminic acid 5 torsion Π 224 496 272 0.452
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 717 -2361 4.291
C2H4F2 1,2-difluoroethane 18 Bu 295 234 -61 1.262
C6H6 Benzvalene 10 A1 996 819 -177 1.217
H2CS- thioformaldehyde anion 4 B1 450 192 -258 2.340
LiOH lithium hydroxide 3 Π 257 449 192 0.572
CFCl2 dichlorofluoromethyl radical 2 A' 747 559 -188 1.337
C2H Ethynyl radical 3 torsion Π 372 550 178 0.676
CH3 Methyl radical 2 torsion A2" 606 477 -129 1.271
ClNO Nitrosyl chloride 1 A' 1800 1465 -334 1.228
HNCS Isothiocyanic acid 4 A' 615 505 -110 1.218
HNCS Isothiocyanic acid 5 A' 469 363 -106 1.294
CH3SO2NH2 methanesulfonamide 11 A' 689 518 -171 1.330
CHCl2 dichloromethyl radical 4 A' 190 308 118 0.617
CH2Cl chloromethyl radical 4 B1 402 192 -210 2.098
TeO2 Tellurium Dioxide 2 A1 282 234 -48 1.203
H2O2 Hydrogen peroxide 4 torsion A 371 117 -254 3.173
O2 Oxygen diatomic 1 Σg 1556 1219 -337 1.276
HN3+ Hydrazoic acid cation 4 A' 850 497 -353 1.711
NF3 Nitrogen trifluoride 4 E 492 399 -93 1.233
BeBr2 Beryllium bromide 3 Πu 207 354 147 0.585
FNO Nitrosyl fluoride 1 A' 1844 1427 -417 1.292
CaBr2 Calcium dibromide 3 Πu 72 134 62 0.536
ClF3 Chlorine trifluoride 6 B2 442 365 -77 1.210
O3 Ozone 2 A1 705 536 -169 1.315
OClO- Chlorine dioxide anion 2 A1 418 342 -76 1.222
OClO Chlorine dioxide 3 B2 1110 27007 25896 0.041
NO+ nitric oxide cation 1 Σ 2344 1938 -406 1.210
NO2 Nitrogen dioxide 1 A1 1318 1045 -273 1.261
NO2+ Nitrogen dioxide cation 1 Σg 1397 1076 -321 1.298
NO2+ Nitrogen dioxide cation 2 Σu 2362 1950 -412 1.211
NO2+ Nitrogen dioxide cation 3 Πu 639 526 -113 1.216
N2O4 Dinitrogen tetroxide 5 B1u 1261 1015 -246 1.243
N2O4 Dinitrogen tetroxide 9 B2u 265 167 -98 1.582
C3O Tricarbon monoxide 5 Π 109 185 76 0.588
AsSe Arsenic monoselenide 1 Σ 280 568 288 0.493
C3 carbon trimer 3 Πu 63 128 65 0.494
C4 Carbon tetramer 4 Πg 323 233 -90 1.387
C4 Carbon tetramer 5 Πu 160 132 -28 1.208
S3 Sulfur trimer 2 A1 281 577 296 0.487
NI3 Nitrogen triiodide 3 E 354 527 173 0.671
XeF4 Xenon tetrafluoride 5 B2u 216 177 -39 1.218
SiH2D2 silane-d2 6 B1 2183 1682 -501 1.298
SiH2D2 silane-d2 8 B2 1601 2327 726 0.688
H3O+ hydronium cation 2 A1 954 446 -508 2.140
HNO Nitrosyl hydride 3 A' 1501 1221 -280 1.229
C2H4O4 Formic acid dimer 2 Ag 2949 2456 -493 1.201
C2H4O4 Formic acid dimer 24 Bu 268 392 124 0.683
AlCN Aluminum monocyanide 3 Π 132 300 169 0.439
B5H9 pentaborane9 13 B1 240 643 403 0.374
B5H9 pentaborane9 16 B2 1036 813 -223 1.274
B5H9 pentaborane9 18 B2 600 463 -137 1.297
B5H9 pentaborane9 22 E 1409 1134 -275 1.242
OPCl Phosphorus oxychloride 2 A' 308 476 168 0.647
OPCl Phosphorus oxychloride 3 A' 492 297 -195 1.658
S2N2 Disulfur dinitride 4 B2u 790 610 -180 1.295
H2OH2O water dimer 6 A' 311 548 237 0.567
H2OH2O water dimer 7 A' 143 292 149 0.489
H2OH2O water dimer 8 A' 103 213 110 0.483
H2OH2O water dimer 10 A" 523 879 356 0.595
H2OH2O water dimer 11 A" 108 226 118 0.478
Na2 Sodium diatomic 1 Σg 158 265 107 0.596
CHFCl Chlorofluoromethyl radical 6 A 540 384 -156 1.406
C5H6 Propellane 9 A2" 615 504 -111 1.221
NH2NN+ hydrazoic acid, protonated 6 A' 489 393 -96 1.245
H2CNCN cyanamide, methylene 3 A' 2208 3110 902 0.710
H2CNCN cyanamide, methylene 4 A' 1621 2197 576 0.738
C2H3NO Nitrosoethylene 11 A' 490 334 -156 1.466
SNO Nitrogen oxide sulfide 3 A' 792 497 -295 1.593
ONNO NO dimer 1 A1 1868 1422 -446 1.313
ONNO NO dimer 2 A1 239 448 209 0.534
ONNO NO dimer 3 A1 135 315 180 0.428
ONNO NO dimer 4 torsion A2 117 244 127 0.480
ONNO NO dimer 5 B2 1789 1304 -485 1.372
ONNO NO dimer 6 B2 429 669 240 0.641
INO Nitrosyl iodide 1 A' 1785 1398 -387 1.277
INO Nitrosyl iodide 2 A' 216 506 290 0.427
INO Nitrosyl iodide 3 A' 470 247 -223 1.902
SSCl2 Thiothionyl chloride 5 A" 377 309 -68 1.222
AlNC Aluminum isocyanide 3 Π 100 165 65 0.607
ClONO chlorine nitrite 1 A' 1715 1368 -347 1.254
ClONO chlorine nitrite 5 A' 270 225 -45 1.201
BrOO Bromine dioxide 1 A' 1487 1055 -432 1.409
SiH5+ Silane, protonated 1 A' 3694 4103 409 0.900