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/6-311G*
Calculated values were scaled by 0.9585.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CHONH2 formamide 12 torsion A" 289 209 -80 1.382
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1019 -372 1.365
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 661 -2418 4.656
H2CS- thioformaldehyde anion 4 B1 450 -44 -494 -10.116
SiF2+ Silicon difluoride cation 2 A1 350 271 -79 1.291
CFCl2 dichlorofluoromethyl radical 2 A' 747 593 -154 1.260
CH3 Methyl radical 2 torsion A2" 606 445 -161 1.362
CH2OH Hydroxymethyl radical 9 torsion A 234 441 207 0.531
HCCN cyanomethylene 5 Π 129 -274 -403 -0.470
CHCl2 dichloromethyl radical 4 A' 190 300 110 0.633
CH2Cl chloromethyl radical 4 B1 402 57 -345 7.093
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.690
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.324
C6H6 Benzvalene 10 A1 996 742 -254 1.343
P(CH3)3 trimethylphosphine 22 E 259 203 -56 1.274
C3F6 hexafluoropropene 21 A" 60 27 -33 2.207
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.655
CH3CH2CH2CH3 Butane 5 Ag 1442 410 -1032 3.513
CH3CH2CH2CH3 Butane 8 Ag 1151 821 -330 1.402
CH3CH2CH2CH3 Butane 36 Bu 271 2994 2723 0.091
CH3SCH3+ dimethyl sulfide cation 15 B1 172 121 -51 1.420
CH2I2 Diiodomethane 3 A1 704 477 -227 1.476
CH2I2 Diiodomethane 4 A1 285 114 -171 2.497
CH2I2 Diiodomethane 7 B1 896 704 -192 1.272
CH2I2 Diiodomethane 9 B2 738 569 -169 1.298
CH3OH Methyl alcohol 12 torsion A" 200 344 144 0.582
BF3+ boron trifluoride cation 5 B2 1791 646 -1145 2.773
CaBr2 Calcium dibromide 3 Πu 72 25 -47 2.871
ZnF Zinc monofluoride 1 Σ 616 467 -149 1.320
OClO- Chlorine dioxide anion 2 A1 418 328 -90 1.276
BCl3+ Boron Trichloride cation 3 E' 1104 802 -301 1.376
AsSe Arsenic monoselenide 1 Σ 280 401 121 0.698
S3 Sulfur trimer 2 A1 281 573 292 0.490
NI3 Nitrogen triiodide 3 E 354 513 159 0.690
SiH2D2 silane-d2 6 B1 2183 1554 -629 1.405
SiH2D2 silane-d2 8 B2 1601 2150 549 0.745
H3O+ hydronium cation 2 A1 954 697 -257 1.369
GeF Germanium monofluoride 1 Σ 809 631 -179 1.283
B4H10 Tetraborane(10) 10 A1 827 647 -180 1.278
B4H10 Tetraborane(10) 11 A1 785 571 -214 1.374
B4H10 Tetraborane(10) 12 A1 559 200 -359 2.790
B4H10 Tetraborane(10) 19 A2 662 396 -266 1.670
B4H10 Tetraborane(10) 36 B2 236 337 101 0.700
Cl3- trichloride anion 2 Σu 327 250 -77 1.308
OPCl Phosphorus oxychloride 2 A' 308 472 164 0.653
OPCl Phosphorus oxychloride 3 A' 492 295 -197 1.670
H2POH Phosphinous acid 9 A" 375 259 -116 1.450
Mg2 Magnesium diatomic 1 Σg 48 87 39 0.550
CHFCl Chlorofluoromethyl radical 6 A 540 398 -142 1.358
NH2NN+ hydrazoic acid, protonated 6 A' 489 212 -277 2.311
H2CNCN cyanamide, methylene 3 A' 2208 2966 758 0.744
H2CNCN cyanamide, methylene 4 A' 1621 2249 628 0.721
C2H3NO Nitrosoethylene 11 A' 490 334 -156 1.466
SNO Nitrogen oxide sulfide 3 A' 792 504 -288 1.571
ONNO NO dimer 2 A1 239 395 156 0.606
ONNO NO dimer 3 A1 135 311 176 0.432
ONNO NO dimer 4 torsion A2 117 240 123 0.488
ONNO NO dimer 6 B2 429 720 291 0.596
H2OH2O water dimer 7 A' 143 224 81 0.638
H2OH2O water dimer 11 A" 108 183 75 0.590
H2OH2O water dimer 12 A" 88 48 -40 1.850
B5H9 pentaborane9 13 B1 240 594 354 0.404
B5H9 pentaborane9 16 B2 1036 773 -263 1.340
B5H9 pentaborane9 18 B2 600 475 -125 1.264
B5H9 pentaborane9 22 E 1409 1032 -377 1.365