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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=FULL/6-311G*
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 358 158 0.558
C2H6O2S Dimethyl sulfone 20 B1 262 215 -47 1.216
C2Cl6 hexachloroethane 4 A1u 61 89 28 0.686
CH2I2 Diiodomethane 3 A1 704 483 -221 1.457
CH2I2 Diiodomethane 4 A1 285 118 -167 2.409
CH2I2 Diiodomethane 7 B1 896 740 -156 1.211
CH2I2 Diiodomethane 9 B2 738 573 -165 1.289
CHONH2 formamide 12 torsion A" 289 76 -213 3.812
CH3SCH3+ dimethyl sulfide cation 15 B1 172 129 -43 1.334
C10H8 naphthalene 27 B2g 770 613 -157 1.256
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 101 -21 1.205
CH3CH2CH2CH3 Butane 5 Ag 1442 430 -1012 3.352
CH3CH2CH2CH3 Butane 8 Ag 1151 854 -297 1.347
CH3CH2CH2CH3 Butane 36 Bu 271 3124 2853 0.087
C3H6O 2-Propen-1-ol 24 A 188 117 -71 1.609
CHSNH2 thioformamide 12 A" 393 307 -86 1.278
C3F6 hexafluoropropene 21 A" 60 32 -28 1.879
C4H2 Diacetylene 7 Πg 482 395 -87 1.219
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1048 -343 1.328
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1295 405 0.687
C3H6O Oxetane 18 B1 90 64 -26 1.410
HCNO fulminic acid 5 torsion Π 224 -203 -427 -1.104
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 688 -2391 4.478
P(CH3)3 trimethylphosphine 22 E 259 209 -50 1.237
C6H6 Benzvalene 10 A1 996 767 -229 1.298
H2CS- thioformaldehyde anion 4 B1 450 -144 -594 -3.131
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 280 -57 1.205
LiOH lithium hydroxide 3 Π 257 394 137 0.651
SiF2+ Silicon difluoride cation 2 A1 350 286 -64 1.224
CFCl2 dichlorofluoromethyl radical 2 A' 747 615 -132 1.215
CH3 Methyl radical 2 torsion A2" 606 460 -146 1.317
CH2OH Hydroxymethyl radical 8 torsion A 482 691 209 0.698
CH2OH Hydroxymethyl radical 9 torsion A 234 475 241 0.492
HCCN cyanomethylene 5 Π 129 -352 -480 -0.367
CHCl2 dichloromethyl radical 4 A' 190 312 122 0.608
CH2Cl chloromethyl radical 4 B1 402 -141 -543 -2.844
BF3+ boron trifluoride cation 5 B2 1791 1094 -696 1.636
CaBr2 Calcium dibromide 3 Πu 72 29 -43 2.453
ZnF Zinc monofluoride 1 Σ 616 511 -105 1.205
OClO- Chlorine dioxide anion 2 A1 418 329 -89 1.269
C3O Tricarbon monoxide 5 Π 109 158 49 0.692
AsSe Arsenic monoselenide 1 Σ 280 543 263 0.516
SiC2 Silicon dicarbide 3 B2 196 139 -57 1.409
C3 carbon trimer 3 Πu 63 141 78 0.448
S3 Sulfur trimer 2 A1 281 548 267 0.513
SiH2D2 silane-d2 6 B1 2183 1641 -542 1.330
SiH2D2 silane-d2 8 B2 1601 2270 669 0.705
H3O+ hydronium cation 2 A1 954 735 -220 1.299
GeF Germanium monofluoride 1 Σ 809 652 -158 1.242
B4H10 Tetraborane(10) 10 A1 827 689 -138 1.201
B4H10 Tetraborane(10) 11 A1 785 573 -212 1.369
B4H10 Tetraborane(10) 12 A1 559 223 -336 2.508
B4H10 Tetraborane(10) 19 A2 662 418 -244 1.582
B4H10 Tetraborane(10) 36 B2 236 363 127 0.650
B5H9 pentaborane9 13 B1 240 624 384 0.384
B5H9 pentaborane9 16 B2 1036 813 -223 1.275
B5H9 pentaborane9 18 B2 600 485 -115 1.237
B5H9 pentaborane9 22 E 1409 1104 -305 1.277
OBrO Bromine dioxide radical 3 B2 849 16532 15684 0.051
OPCl Phosphorus oxychloride 2 A' 308 470 162 0.655
OPCl Phosphorus oxychloride 3 A' 492 296 -196 1.664
H2OH2O water dimer 7 A' 143 225 82 0.635
H2OH2O water dimer 11 A" 108 183 75 0.590
H2OH2O water dimer 12 A" 88 40 -48 2.212
ClOF3 Chlorine trifluoride oxide 5 A' 319 264 -55 1.208
ClOF3 Chlorine trifluoride oxide 6 A' 224 186 -38 1.205
ClOF3 Chlorine trifluoride oxide 9 A" 412 343 -69 1.201
CHFCl Chlorofluoromethyl radical 6 A 540 410 -130 1.316
NH2NN+ hydrazoic acid, protonated 6 A' 489 406 -83 1.205
H2CNCN cyanamide, methylene 3 A' 2208 3105 897 0.711
H2CNCN cyanamide, methylene 4 A' 1621 2252 631 0.720
C2H3NO Nitrosoethylene 11 A' 490 352 -138 1.391
SNO Nitrogen oxide sulfide 3 A' 792 544 -248 1.457
ONNO NO dimer 2 A1 239 362 123 0.661
ONNO NO dimer 3 A1 135 309 174 0.435
ONNO NO dimer 4 torsion A2 117 256 139 0.457
ONNO NO dimer 6 B2 429 675 246 0.636
ClONO chlorine nitrite 5 A' 270 224 -46 1.203