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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 HSEh1PBE/TZVP
Calculated values were scaled by 0.9601.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 309 109 0.647
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.274
CH3SCH3+ dimethyl sulfide cation 15 B1 172 116 -56 1.484
CH3CH2CH2CH3 Butane 5 Ag 1442 411 -1031 3.509
CH3CH2CH2CH3 Butane 8 Ag 1151 818 -333 1.406
CH3CH2CH2CH3 Butane 36 Bu 271 2996 2725 0.090
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.646
C3F6 hexafluoropropene 21 A" 60 33 -27 1.800
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1009 -382 1.379
C3H6O Oxetane 18 B1 90 66 -24 1.363
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 668 -2411 4.607
P(CH3)3 trimethylphosphine 22 E 259 197 -62 1.316
C6H6 Benzvalene 10 A1 996 746 -250 1.334
H2CS- thioformaldehyde anion 4 B1 450 222 -228 2.025
CaO Calcium monoxide 1 Σ 723 548 -174 1.317
SiF2+ Silicon difluoride cation 2 A1 350 262 -88 1.335
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.690
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.311
CFCl2 dichlorofluoromethyl radical 2 A' 747 592 -155 1.263
CH2OH Hydroxymethyl radical 9 torsion A 234 394 160 0.593
HCCN cyanomethylene 5 Π 129 -265 -394 -0.486
CHCl2 dichloromethyl radical 4 A' 190 294 104 0.646
CH2Cl chloromethyl radical 4 B1 402 212 -190 1.895
BF3+ boron trifluoride cation 5 B2 1791 696 -1095 2.575
CaBr2 Calcium dibromide 3 Πu 72 47 -25 1.519
BCl3+ Boron Trichloride cation 3 E' 1104 792 -312 1.395
Li2O dilithium oxide 3 Πu 112 89 -23 1.255
SiC2 Silicon dicarbide 3 B2 196 111 -86 1.776
C3 carbon trimer 3 Πu 63 92 29 0.687
S3 Sulfur trimer 2 A1 281 580 299 0.484
SiH2D2 silane-d2 6 B1 2183 1548 -635 1.410
SiH2D2 silane-d2 8 B2 1601 2143 542 0.747
H3O+ hydronium cation 2 A1 954 740 -214 1.289
GeF Germanium monofluoride 1 Σ 809 623 -186 1.299
B4H10 Tetraborane(10) 10 A1 827 646 -181 1.280
B4H10 Tetraborane(10) 11 A1 785 571 -214 1.374
B4H10 Tetraborane(10) 12 A1 559 199 -360 2.803
B4H10 Tetraborane(10) 19 A2 662 401 -261 1.652
B4H10 Tetraborane(10) 36 B2 236 339 103 0.697
Cl3- trichloride anion 2 Σu 327 261 -66 1.251
B5H9 pentaborane9 13 B1 240 598 358 0.402
B5H9 pentaborane9 16 B2 1036 775 -261 1.336
B5H9 pentaborane9 18 B2 600 475 -125 1.263
B5H9 pentaborane9 22 E 1409 1027 -382 1.372
CaS Calcium sulfide 1 Σ 459 354 -105 1.297
OPCl Phosphorus oxychloride 2 A' 308 478 170 0.644
OPCl Phosphorus oxychloride 3 A' 492 292 -200 1.682
H2OH2O water dimer 8 A' 103 154 51 0.667
H2OH2O water dimer 12 A" 88 130 42 0.677
H2POH Phosphinous acid 9 A" 375 247 -129 1.522
CHFCl Chlorofluoromethyl radical 6 A 540 396 -144 1.363
NH2NN+ hydrazoic acid, protonated 6 A' 489 70 -419 7.009
H2CNCN cyanamide, methylene 3 A' 2208 2961 753 0.746
H2CNCN cyanamide, methylene 4 A' 1621 2249 628 0.721
C2H3NO Nitrosoethylene 11 A' 490 338 -152 1.450
SNO Nitrogen oxide sulfide 3 A' 792 502 -291 1.579
ONNO NO dimer 2 A1 239 394 155 0.608
ONNO NO dimer 3 A1 135 297 163 0.452
ONNO NO dimer 4 torsion A2 117 226 109 0.517
ONNO NO dimer 6 B2 429 717 288 0.598