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 mPW1PW91/aug-cc-pVTZ
Calculated values were scaled by 0.9581.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H6O2S Dimethyl sulfone 20 B1 262 203 -59 1.289
CH3SCH3+ dimethyl sulfide cation 15 B1 172 125 -47 1.380
CH3CH2CH2CH3 Butane 5 Ag 1442 407 -1035 3.545
CH3CH2CH2CH3 Butane 8 Ag 1151 815 -336 1.412
CH3CH2CH2CH3 Butane 36 Bu 271 2988 2717 0.091
C3H6O 2-Propen-1-ol 23 A 277 220 -57 1.261
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.684
C3F6 hexafluoropropene 21 A" 60 38 -22 1.564
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1006 -385 1.383
C3H6O Oxetane 18 B1 90 19 -71 4.819
C3O2 Carbon suboxide 7 Πu 61 44 -17 1.387
CH3OC2H5 Ethane, methoxy- 29 A" 248 195 -53 1.271
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 664 -2415 4.639
P(CH3)3 trimethylphosphine 22 E 259 199 -60 1.302
C6H6 Benzvalene 10 A1 996 744 -252 1.338
H2CS- thioformaldehyde anion 4 B1 450 295 -155 1.525
SiF2+ Silicon difluoride cation 2 A1 350 276 -74 1.270
CFCl2 dichlorofluoromethyl radical 2 A' 747 584 -163 1.278
CH2OH Hydroxymethyl radical 9 torsion A 234 388 154 0.603
HCCN cyanomethylene 5 Π 129 -258 -387 -0.499
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.653
CH2Cl chloromethyl radical 4 B1 402 191 -211 2.106
BF3+ boron trifluoride cation 5 B2 1791 686 -1105 2.610
BCl3+ Boron Trichloride cation 3 E' 1104 781 -323 1.414
AsSe Arsenic monoselenide 1 Σ 280 403 123 0.695
S3 Sulfur trimer 2 A1 281 594 313 0.473
TiO2 Titanium dioxide 1 A1 959 333 -626 2.876
SiH2D2 silane-d2 6 B1 2183 1554 -629 1.405
SiH2D2 silane-d2 8 B2 1601 2151 550 0.744
GeF Germanium monofluoride 1 Σ 809 629 -180 1.286
B4H10 Tetraborane(10) 10 A1 827 643 -184 1.286
B4H10 Tetraborane(10) 11 A1 785 565 -220 1.389
B4H10 Tetraborane(10) 12 A1 559 197 -362 2.841
B4H10 Tetraborane(10) 19 A2 662 399 -263 1.658
B4H10 Tetraborane(10) 36 B2 236 337 101 0.699
Cl3- trichloride anion 2 Σu 327 252 -75 1.297
B5H9 pentaborane9 13 B1 240 595 355 0.403
B5H9 pentaborane9 16 B2 1036 778 -258 1.331
B5H9 pentaborane9 18 B2 600 470 -130 1.277
B5H9 pentaborane9 22 E 1409 1025 -384 1.375
OPCl Phosphorus oxychloride 2 A' 308 485 177 0.635
OPCl Phosphorus oxychloride 3 A' 492 296 -196 1.661
F3- trifluoride anion 2 Σu 550 402 -148 1.369
H2POH Phosphinous acid 9 A" 375 259 -116 1.450
Mg2 Magnesium diatomic 1 Σg 48 84 36 0.569
CHFCl Chlorofluoromethyl radical 6 A 540 395 -145 1.368
NH2NN+ hydrazoic acid, protonated 6 A' 489 327 -162 1.497
H2CNCN cyanamide, methylene 3 A' 2208 2960 752 0.746
H2CNCN cyanamide, methylene 4 A' 1621 2236 615 0.725
C2H3NO Nitrosoethylene 11 A' 490 335 -155 1.463
SNO Nitrogen oxide sulfide 3 A' 792 494 -298 1.602
ONNO NO dimer 1 A1 1868 412 -1456 4.531
ONNO NO dimer 5 B2 1789 731 -1058 2.447