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 LSDA/aug-cc-pVTZ
Calculated values were scaled by 0.9906.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 287 87 0.697
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.295
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 98 -24 1.244
CH3CH2CH2CH3 Butane 5 Ag 1442 416 -1026 3.466
CH3CH2CH2CH3 Butane 8 Ag 1151 831 -320 1.385
CH3CH2CH2CH3 Butane 36 Bu 271 3017 2746 0.090
C3H6O 2-Propen-1-ol 23 A 277 228 -50 1.218
C3H6O 2-Propen-1-ol 24 A 188 117 -71 1.610
C3F6 hexafluoropropene 21 A" 60 38 -22 1.588
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1041 -350 1.337
C3H6O Oxetane 12 A2 986 796 -190 1.238
C3H6O Oxetane 18 B1 90 -83 -173 -1.085
HCNO fulminic acid 5 torsion Π 224 105 -119 2.128
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 647 -2432 4.762
P(CH3)3 trimethylphosphine 22 E 259 199 -60 1.301
C6H6 Benzvalene 10 A1 996 746 -250 1.335
H2CS- thioformaldehyde anion 4 B1 450 352 -98 1.280
SiF2+ Silicon difluoride cation 2 A1 350 265 -85 1.319
C3H5+ Allyl cation 12 B1 283 228 -55 1.239
C2H Ethynyl radical 3 torsion Π 372 274 -98 1.356
HCCN cyanomethylene 5 Π 129 -89 -218 -1.447
CHCl2 dichloromethyl radical 4 A' 190 272 82 0.698
CH2Cl chloromethyl radical 4 B1 402 316 -86 1.270
HClO4 perchloric acid 12 A" 191 153 -38 1.248
BF3+ boron trifluoride cation 5 B2 1791 1227 -564 1.459
C3 carbon trimer 3 Πu 63 -87 -151 -0.728
HSSSH trisulfane 5 A' 240 197 -43 1.219
H3O+ hydronium cation 2 A1 954 756 -198 1.262
C2H4O4 Formic acid dimer 2 Ag 2949 1955 -994 1.508
C2H4O4 Formic acid dimer 18 Bu 2939 2152 -787 1.366
C2H4O4 Formic acid dimer 24 Bu 268 455 187 0.588
B4H10 Tetraborane(10) 7 A1 1145 937 -208 1.221
B4H10 Tetraborane(10) 10 A1 827 640 -187 1.292
B4H10 Tetraborane(10) 11 A1 785 614 -171 1.279
B4H10 Tetraborane(10) 12 A1 559 194 -365 2.889
B4H10 Tetraborane(10) 19 A2 662 406 -256 1.629
B2H6 Diborane 14 B2u 369 270 -99 1.366
B5H9 pentaborane9 13 B1 240 603 363 0.398
B5H9 pentaborane9 16 B2 1036 773 -263 1.340
B5H9 pentaborane9 18 B2 600 495 -105 1.212
B5H9 pentaborane9 22 E 1409 1003 -406 1.405
H2OH2O water dimer 6 A' 311 458 147 0.680
H2OH2O water dimer 7 A' 143 265 122 0.539
H2OH2O water dimer 8 A' 103 192 89 0.538
H2OH2O water dimer 10 A" 523 778 255 0.672
H2OH2O water dimer 11 A" 108 159 51 0.679
H2OH2O water dimer 12 A" 88 155 67 0.569
H2POH Phosphinous acid 9 A" 375 256 -119 1.463
Mg2 Magnesium diatomic 1 Σg 48 119 71 0.402
ONNO NO dimer 2 A1 239 419 180 0.571
ONNO NO dimer 3 A1 135 313 178 0.430
ONNO NO dimer 4 torsion A2 117 246 129 0.476
ONNO NO dimer 6 B2 429 715 286 0.600
ClONO chlorine nitrite 5 A' 270 188 -82 1.436
ZnCN Zinc monocyanide 3 Π 212 160 -52 1.322