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/6-311G**
Calculated values were scaled by 0.9604.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 320 120 0.625
C2H6O2S Dimethyl sulfone 20 B1 262 207 -55 1.265
CH2I2 Diiodomethane 3 A1 704 474 -230 1.486
CH2I2 Diiodomethane 4 A1 285 114 -171 2.503
CH2I2 Diiodomethane 7 B1 896 698 -198 1.284
CH2I2 Diiodomethane 9 B2 738 561 -177 1.315
CHONH2 formamide 12 torsion A" 289 224 -65 1.289
CH3SCH3+ dimethyl sulfide cation 15 B1 172 117 -55 1.475
CH3CH2CH2CH3 Butane 5 Ag 1442 410 -1032 3.519
CH3CH2CH2CH3 Butane 8 Ag 1151 818 -333 1.406
CH3CH2CH2CH3 Butane 36 Bu 271 2995 2724 0.090
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.643
CH2ClCHO chloroacetaldehyde 15 torsion A 27 53 26 0.511
CH2ClCHO chloroacetaldehyde 15 A" 59 172 113 0.343
C3F6 hexafluoropropene 21 A" 60 28 -32 2.149
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1015 -376 1.371
C3H6O Oxetane 18 B1 90 71 -19 1.270
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 664 -2415 4.636
P(CH3)3 trimethylphosphine 22 E 259 201 -58 1.291
C6H6 Benzvalene 10 A1 996 743 -253 1.340
H2CS- thioformaldehyde anion 4 B1 450 155 -295 2.898
SiF2+ Silicon difluoride cation 2 A1 350 271 -79 1.292
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.691
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.317
CFCl2 dichlorofluoromethyl radical 2 A' 747 592 -155 1.262
CH3 Methyl radical 2 torsion A2" 606 483 -124 1.256
CH2OH Hydroxymethyl radical 9 torsion A 234 417 183 0.562
HCCN cyanomethylene 5 Π 129 -222 -351 -0.581
CHCl2 dichloromethyl radical 4 A' 190 300 110 0.634
CH2Cl chloromethyl radical 4 B1 402 173 -229 2.326
BF3+ boron trifluoride cation 5 B2 1791 635 -1155 2.818
CaBr2 Calcium dibromide 3 Πu 72 25 -47 2.905
ZnF Zinc monofluoride 1 Σ 616 466 -150 1.321
OClO- Chlorine dioxide anion 2 A1 418 325 -93 1.285
BCl3+ Boron Trichloride cation 3 E' 1104 803 -301 1.375
S3 Sulfur trimer 2 A1 281 570 289 0.493
SiH2D2 silane-d2 6 B1 2183 1556 -627 1.403
SiH2D2 silane-d2 8 B2 1601 2153 552 0.744
GeF Germanium monofluoride 1 Σ 809 630 -179 1.284
B4H10 Tetraborane(10) 10 A1 827 643 -184 1.286
B4H10 Tetraborane(10) 11 A1 785 569 -216 1.379
B4H10 Tetraborane(10) 12 A1 559 198 -361 2.829
B4H10 Tetraborane(10) 19 A2 662 398 -264 1.663
Cl3- trichloride anion 2 Σu 327 249 -78 1.311
B5H9 pentaborane9 13 B1 240 596 356 0.403
B5H9 pentaborane9 16 B2 1036 774 -262 1.339
B5H9 pentaborane9 18 B2 600 472 -128 1.272
B5H9 pentaborane9 22 E 1409 1023 -386 1.378
OPCl Phosphorus oxychloride 2 A' 308 469 161 0.656
OPCl Phosphorus oxychloride 3 A' 492 293 -199 1.678
H2OH2O water dimer 11 A" 108 165 57 0.653
H2OH2O water dimer 12 A" 88 49 -39 1.798
H2POH Phosphinous acid 9 A" 375 250 -125 1.501
Mg2 Magnesium diatomic 1 Σg 48 87 39 0.552
CHFCl Chlorofluoromethyl radical 6 A 540 397 -143 1.360
NH2NN+ hydrazoic acid, protonated 6 A' 489 177 -312 2.769
H2CNCN cyanamide, methylene 3 A' 2208 2961 753 0.746
H2CNCN cyanamide, methylene 4 A' 1621 2250 629 0.721
C2H3NO Nitrosoethylene 11 A' 490 334 -156 1.468
SNO Nitrogen oxide sulfide 3 A' 792 505 -288 1.570
ONNO NO dimer 2 A1 239 394 155 0.607
ONNO NO dimer 3 A1 135 312 177 0.432
ONNO NO dimer 4 torsion A2 117 242 125 0.483
ONNO NO dimer 6 B2 429 716 287 0.599
ClONO chlorine nitrite 5 A' 270 212 -58 1.275