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/6-31G**
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 340 140 0.589
CHONH2 formamide 12 torsion A" 289 109 -179 2.641
CH3SCH3+ dimethyl sulfide cation 15 B1 172 128 -44 1.339
CH3CH2CH2CH3 Butane 5 Ag 1442 430 -1012 3.357
CH3CH2CH2CH3 Butane 8 Ag 1151 858 -293 1.341
CH3CH2CH2CH3 Butane 36 Bu 271 3157 2886 0.086
C3H6O 2-Propen-1-ol 24 A 188 115 -73 1.629
CH2ClCHO chloroacetaldehyde 15 A" 59 165 106 0.358
C3F6 hexafluoropropene 21 A" 60 27 -33 2.208
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1059 -332 1.314
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1293 403 0.688
C3H6O Oxetane 18 B1 90 -25 -114 -3.651
C3O2 Carbon suboxide 7 Πu 61 121 60 0.502
HCNO fulminic acid 5 torsion Π 224 -189 -413 -1.185
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 702 -2377 4.387
P(CH3)3 trimethylphosphine 22 E 259 208 -51 1.245
C6H6 Benzvalene 10 A1 996 782 -214 1.274
H2CS- thioformaldehyde anion 4 B1 450 -171 -621 -2.627
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 255 -82 1.323
CFCl2 dichlorofluoromethyl radical 2 A' 747 622 -125 1.201
CH3 Methyl radical 2 torsion A2" 606 445 -162 1.364
CH2OH Hydroxymethyl radical 8 torsion A 482 704 222 0.685
CH2OH Hydroxymethyl radical 9 torsion A 234 451 217 0.518
HCCN cyanomethylene 5 Π 129 -396 -525 -0.325
CHCl2 dichloromethyl radical 4 A' 190 311 121 0.611
CH2Cl chloromethyl radical 4 B1 402 -140 -542 -2.864
BF3+ boron trifluoride cation 5 B2 1791 1060 -731 1.689
BeBr2 Beryllium bromide 3 Πu 207 356 149 0.581
OClO- Chlorine dioxide anion 2 A1 418 344 -74 1.213
C3O Tricarbon monoxide 5 Π 109 188 79 0.580
AsSe Arsenic monoselenide 1 Σ 280 540 260 0.518
SiC2 Silicon dicarbide 3 B2 196 139 -57 1.408
C3 carbon trimer 3 Πu 63 179 115 0.355
S3 Sulfur trimer 2 A1 281 565 284 0.497
SiH2D2 silane-d2 6 B1 2183 1660 -523 1.315
SiH2D2 silane-d2 8 B2 1601 2296 695 0.697
B4H10 Tetraborane(10) 11 A1 785 577 -208 1.360
B4H10 Tetraborane(10) 12 A1 559 221 -338 2.527
B4H10 Tetraborane(10) 19 A2 662 432 -230 1.534
B4H10 Tetraborane(10) 36 B2 236 371 135 0.636
B5H9 pentaborane9 13 B1 240 639 399 0.376
B5H9 pentaborane9 16 B2 1036 820 -216 1.263
B5H9 pentaborane9 18 B2 600 486 -114 1.235
B5H9 pentaborane9 22 E 1409 1119 -290 1.259
OBrO Bromine dioxide radical 3 B2 849 4368 3519 0.194
OPCl Phosphorus oxychloride 2 A' 308 492 184 0.626
OPCl Phosphorus oxychloride 3 A' 492 298 -194 1.650
H2OH2O water dimer 7 A' 143 217 74 0.659
H2OH2O water dimer 11 A" 108 166 58 0.651
H2OH2O water dimer 12 A" 88 48 -40 1.817
CHFCl Chlorofluoromethyl radical 6 A 540 406 -134 1.329
NH2NN+ hydrazoic acid, protonated 6 A' 489 362 -127 1.350
H2CNCN cyanamide, methylene 3 A' 2208 3131 923 0.705
H2CNCN cyanamide, methylene 4 A' 1621 2258 637 0.718
C2H3NO Nitrosoethylene 11 A' 490 347 -143 1.412
SNO Nitrogen oxide sulfide 3 A' 792 541 -251 1.465
ONNO NO dimer 2 A1 239 365 125 0.656
ONNO NO dimer 3 A1 135 319 185 0.421
ONNO NO dimer 4 torsion A2 117 255 138 0.459
ONNO NO dimer 6 B2 429 682 253 0.629
ZnCN Zinc monocyanide 3 Π 212 68 -144 3.124