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 HSEh1PBE/aug-cc-pVTZ
Calculated values were scaled by 0.9618.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H6O 2-Propen-1-ol 23 A 277 222 -56 1.251
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.676
H2CS- thioformaldehyde anion 4 B1 450 299 -151 1.503
CFCl2 dichlorofluoromethyl radical 2 A' 747 587 -160 1.272
CH2OH Hydroxymethyl radical 9 torsion A 234 388 154 0.602
HCCN cyanomethylene 5 Π 129 -253 -382 -0.510
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.651
CH2Cl chloromethyl radical 4 B1 402 210 -192 1.915
SiF2+ Silicon difluoride cation 2 A1 350 275 -75 1.275
C6H6 Benzvalene 10 A1 996 746 -250 1.335
P(CH3)3 trimethylphosphine 22 E 259 200 -59 1.295
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 665 -2414 4.632
C3H6O Oxetane 18 B1 90 -26 -115 -3.500
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1010 -381 1.377
C3F6 hexafluoropropene 21 A" 60 39 -21 1.526
CH3CH2CH2CH3 Butane 5 Ag 1442 409 -1033 3.522
CH3CH2CH2CH3 Butane 8 Ag 1151 818 -333 1.407
CH3CH2CH2CH3 Butane 36 Bu 271 2994 2723 0.091
CH3SCH3+ dimethyl sulfide cation 15 B1 172 125 -47 1.375
C2H6O2S Dimethyl sulfone 20 B1 262 204 -58 1.286
BF3+ boron trifluoride cation 5 B2 1791 686 -1105 2.612
BCl3+ Boron Trichloride cation 3 E' 1104 788 -316 1.401
AsSe Arsenic monoselenide 1 Σ 280 403 123 0.696
C3 carbon trimer 3 Πu 63 50 -13 1.262
S3 Sulfur trimer 2 A1 281 595 314 0.472
SiH2D2 silane-d2 6 B1 2183 1552 -631 1.406
SiH2D2 silane-d2 8 B2 1601 2148 547 0.745
GeF Germanium monofluoride 1 Σ 809 630 -179 1.284
Cl3- trichloride anion 2 Σu 327 251 -76 1.300
OPCl Phosphorus oxychloride 2 A' 308 486 178 0.634
OPCl Phosphorus oxychloride 3 A' 492 296 -196 1.661
F3- trifluoride anion 2 Σu 550 411 -139 1.340
H2POH Phosphinous acid 9 A" 375 258 -117 1.455
Mg2 Magnesium diatomic 1 Σg 48 87 39 0.553
CHFCl Chlorofluoromethyl radical 6 A 540 396 -144 1.364
SNO Nitrogen oxide sulfide 3 A' 792 497 -295 1.595
ONNO NO dimer 2 A1 239 408 168 0.587
ONNO NO dimer 3 A1 135 305 170 0.441
ONNO NO dimer 4 torsion A2 117 224 107 0.523
ONNO NO dimer 6 B2 429 730 301 0.588
C2H3NO Nitrosoethylene 11 A' 490 337 -153 1.455
H2CNCN cyanamide, methylene 3 A' 2208 2964 756 0.745
H2CNCN cyanamide, methylene 4 A' 1621 2241 620 0.723
NH2NN+ hydrazoic acid, protonated 6 A' 489 310 -179 1.575
H2OH2O water dimer 8 A' 103 157 54 0.655
H2OH2O water dimer 12 A" 88 127 39 0.694
B5H9 pentaborane9 13 B1 240 596 356 0.403
B5H9 pentaborane9 16 B2 1036 779 -257 1.330
B5H9 pentaborane9 18 B2 600 474 -126 1.266
B5H9 pentaborane9 22 E 1409 1023 -386 1.377
B4H10 Tetraborane(10) 10 A1 827 643 -184 1.286
B4H10 Tetraborane(10) 11 A1 785 572 -213 1.371
B4H10 Tetraborane(10) 12 A1 559 196 -363 2.849
B4H10 Tetraborane(10) 19 A2 662 401 -261 1.652
B4H10 Tetraborane(10) 36 B2 236 337 101 0.699