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 B2PLYP/cc-pVDZ
Calculated values were scaled by 0.9577.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 327 127 0.612
C2H6O2S Dimethyl sulfone 20 B1 262 195 -67 1.344
CHONH2 formamide 12 torsion A" 289 -140 -429 -2.059
CH3SCH3+ dimethyl sulfide cation 15 B1 172 121 -51 1.418
CH3CH2CH2CH3 Butane 5 Ag 1442 409 -1033 3.522
CH3CH2CH2CH3 Butane 8 Ag 1151 818 -333 1.406
CH3CH2CH2CH3 Butane 36 Bu 271 3002 2731 0.090
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.704
CH2ClCHO chloroacetaldehyde 15 A" 59 169 110 0.349
CHSNH2 thioformamide 12 A" 393 256 -137 1.538
C3F6 hexafluoropropene 21 A" 60 30 -30 2.001
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1010 -381 1.377
C3H6O Oxetane 18 B1 90 31 -59 2.878
HCNO fulminic acid 5 torsion Π 224 -256 -480 -0.875
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 657 -2422 4.688
P(CH3)3 trimethylphosphine 22 E 259 197 -62 1.316
C6H6 Benzvalene 10 A1 996 730 -266 1.364
H2CS- thioformaldehyde anion 4 B1 450 -192 -642 -2.347
SiF2+ Silicon difluoride cation 2 A1 350 257 -93 1.361
CFCl2 dichlorofluoromethyl radical 2 A' 747 592 -155 1.261
C2H Ethynyl radical 3 torsion Π 372 251 -120 1.479
CH3 Methyl radical 2 torsion A2" 606 422 -185 1.437
CH2OH Hydroxymethyl radical 9 torsion A 234 439 205 0.533
HCCN cyanomethylene 5 Π 129 -328 -457 -0.393
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.652
CH2Cl chloromethyl radical 4 B1 402 -187 -589 -2.148
BF3+ boron trifluoride cation 5 B2 1791 1055 -735 1.697
CaBr2 Calcium dibromide 3 Πu 72 31 -41 2.324
OClO- Chlorine dioxide anion 2 A1 418 315 -103 1.329
C3O Tricarbon monoxide 5 Π 109 171 62 0.639
AsSe Arsenic monoselenide 1 Σ 280 533 253 0.525
SiC2 Silicon dicarbide 3 B2 196 -79 -275 -2.487
C3 carbon trimer 3 Πu 63 167 103 0.380
S3 Sulfur trimer 2 A1 281 541 260 0.520
SiH2D2 silane-d2 6 B1 2183 1557 -626 1.402
SiH2D2 silane-d2 8 B2 1601 2155 554 0.743
B4H10 Tetraborane(10) 10 A1 827 643 -184 1.286
B4H10 Tetraborane(10) 11 A1 785 538 -247 1.458
B4H10 Tetraborane(10) 12 A1 559 207 -352 2.702
B4H10 Tetraborane(10) 19 A2 662 394 -268 1.679
B5H9 pentaborane9 13 B1 240 589 349 0.407
B5H9 pentaborane9 16 B2 1036 766 -270 1.352
B5H9 pentaborane9 18 B2 600 452 -148 1.327
B5H9 pentaborane9 22 E 1409 1027 -382 1.372
OBrO Bromine dioxide radical 3 B2 849 1819 970 0.467
OPCl Phosphorus oxychloride 2 A' 308 462 154 0.666
OPCl Phosphorus oxychloride 3 A' 492 280 -212 1.757
H2OH2O water dimer 11 A" 108 172 64 0.628
H2OH2O water dimer 12 A" 88 42 -46 2.091
CHFCl Chlorofluoromethyl radical 6 A 540 388 -152 1.391
H2CNCN cyanamide, methylene 3 A' 2208 2970 762 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2151 530 0.754
C2H3NO Nitrosoethylene 11 A' 490 328 -162 1.494
SNO Nitrogen oxide sulfide 3 A' 792 512 -280 1.546
ONNO NO dimer 2 A1 239 359 120 0.667
ONNO NO dimer 3 A1 135 311 176 0.432
ONNO NO dimer 4 torsion A2 117 249 132 0.469
ONNO NO dimer 6 B2 429 658 228 0.653