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 PBE1PBE/aug-cc-pVDZ
Calculated values were scaled by 0.9616.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 299 99 0.669
C2H6O2S Dimethyl sulfone 20 B1 262 191 -71 1.373
CH3SCH3+ dimethyl sulfide cation 15 B1 172 126 -46 1.369
CH3CH2CH2CH3 Butane 5 Ag 1442 411 -1031 3.513
CH3CH2CH2CH3 Butane 8 Ag 1151 820 -331 1.403
CH3CH2CH2CH3 Butane 36 Bu 271 3013 2742 0.090
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.720
C3F6 hexafluoropropene 21 A" 60 32 -28 1.866
C4H2 Diacetylene 7 Πg 482 226 -256 2.133
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1013 -378 1.373
C3H6O Oxetane 18 B1 90 18 -72 4.939
C3O2 Carbon suboxide 7 Πu 61 -45 -106 -1.366
HCNO fulminic acid 5 torsion Π 224 173 -51 1.298
CH3OC2H5 Ethane, methoxy- 29 A" 248 197 -51 1.259
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 662 -2417 4.654
P(CH3)3 trimethylphosphine 22 E 259 197 -62 1.312
C6H6 Benzvalene 10 A1 996 740 -256 1.347
H2CS- thioformaldehyde anion 4 B1 450 297 -153 1.515
SiF2+ Silicon difluoride cation 2 A1 350 261 -89 1.341
CH2OH Hydroxymethyl radical 9 torsion A 234 392 158 0.597
HCCN cyanomethylene 5 Π 129 -328 -457 -0.393
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.648
CH2Cl chloromethyl radical 4 B1 402 203 -199 1.982
HClO4 perchloric acid 12 A" 191 133 -58 1.440
BF3+ boron trifluoride cation 5 B2 1791 634 -1156 2.823
BCl3+ Boron Trichloride cation 3 E' 1104 803 -301 1.375
SF5 Sulfur pentafluoride 9 E 387 307 -80 1.261
AsSe Arsenic monoselenide 1 Σ 280 402 122 0.697
SiC2 Silicon dicarbide 3 B2 196 -30 -226 -6.615
C3 carbon trimer 3 Πu 63 -118 -182 -0.536
C4 Carbon tetramer 4 Πg 323 224 -99 1.441
S3 Sulfur trimer 2 A1 281 590 309 0.476
SiH2D2 silane-d2 6 B1 2183 1546 -637 1.412
SiH2D2 silane-d2 8 B2 1601 2140 539 0.748
GeF Germanium monofluoride 1 Σ 809 624 -185 1.297
B4H10 Tetraborane(10) 10 A1 827 636 -191 1.301
B4H10 Tetraborane(10) 11 A1 785 570 -215 1.377
B4H10 Tetraborane(10) 12 A1 559 203 -356 2.752
B4H10 Tetraborane(10) 19 A2 662 396 -266 1.673
Cl3- trichloride anion 2 Σu 327 260 -67 1.259
BH3PH3 borane phosphine 12 E 447 356 -91 1.254
B5H9 pentaborane9 13 B1 240 597 357 0.402
B5H9 pentaborane9 16 B2 1036 767 -269 1.350
B5H9 pentaborane9 18 B2 600 469 -131 1.278
B5H9 pentaborane9 22 E 1409 1011 -398 1.394
OPCl Phosphorus oxychloride 2 A' 308 482 174 0.640
OPCl Phosphorus oxychloride 3 A' 492 287 -205 1.713
H2OH2O water dimer 8 A' 103 154 51 0.670
H2OH2O water dimer 11 A" 108 155 47 0.698
H2OH2O water dimer 12 A" 88 130 42 0.677
F3- trifluoride anion 2 Σu 550 430 -120 1.279
H2POH Phosphinous acid 9 A" 375 237 -139 1.587
Mg2 Magnesium diatomic 1 Σg 48 89 41 0.537
CHFCl Chlorofluoromethyl radical 6 A 540 392 -148 1.377
NH2NN+ hydrazoic acid, protonated 6 A' 489 320 -169 1.530
H2CNCN cyanamide, methylene 3 A' 2208 2976 768 0.742
H2CNCN cyanamide, methylene 4 A' 1621 2242 621 0.723
C2H3NO Nitrosoethylene 11 A' 490 333 -157 1.470
SNO Nitrogen oxide sulfide 3 A' 792 495 -297 1.600
ONNO NO dimer 2 A1 239 408 169 0.586
ONNO NO dimer 3 A1 135 312 178 0.431
ONNO NO dimer 4 torsion A2 117 219 102 0.534
ONNO NO dimer 6 B2 429 733 304 0.586
AlNC Aluminum isocyanide 3 Π 100 54 -46 1.846
ZnCN Zinc monocyanide 3 Π 212 169 -43 1.254