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 0.9596.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 345 145 0.580
CH2I2 Diiodomethane 3 A1 704 474 -230 1.486
CH2I2 Diiodomethane 4 A1 285 114 -171 2.505
CH2I2 Diiodomethane 7 B1 896 704 -192 1.273
CH2I2 Diiodomethane 9 B2 738 561 -177 1.314
CHONH2 formamide 12 torsion A" 289 210 -79 1.376
CH3SCH3+ dimethyl sulfide cation 15 B1 172 121 -51 1.425
CH3CH2CH2CH3 Butane 5 Ag 1442 412 -1030 3.504
CH3CH2CH2CH3 Butane 8 Ag 1151 821 -330 1.402
CH3CH2CH2CH3 Butane 36 Bu 271 2994 2723 0.091
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.645
CH2ClCHO chloroacetaldehyde 15 torsion A 27 51 24 0.529
CH2ClCHO chloroacetaldehyde 15 A" 59 171 112 0.345
C3F6 hexafluoropropene 21 A" 60 28 -32 2.150
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1017 -374 1.367
C3H6O Oxetane 18 B1 90 71 -19 1.273
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 662 -2417 4.653
P(CH3)3 trimethylphosphine 22 E 259 204 -55 1.270
C6H6 Benzvalene 10 A1 996 742 -254 1.341
H2CS- thioformaldehyde anion 4 B1 450 -48 -498 -9.415
SiF2+ Silicon difluoride cation 2 A1 350 271 -79 1.293
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.690
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.323
CFCl2 dichlorofluoromethyl radical 2 A' 747 591 -156 1.263
CH3 Methyl radical 2 torsion A2" 606 453 -154 1.339
CH2OH Hydroxymethyl radical 9 torsion A 234 441 207 0.531
HCCN cyanomethylene 5 Π 129 -275 -404 -0.468
CHCl2 dichloromethyl radical 4 A' 190 300 110 0.633
CH2Cl chloromethyl radical 4 B1 402 71 -331 5.699
BF3+ boron trifluoride cation 5 B2 1791 635 -1156 2.821
CaBr2 Calcium dibromide 3 Πu 72 25 -47 2.907
ZnF Zinc monofluoride 1 Σ 616 466 -150 1.322
OClO- Chlorine dioxide anion 2 A1 418 325 -93 1.286
BCl3+ Boron Trichloride cation 3 E' 1104 802 -302 1.376
S3 Sulfur trimer 2 A1 281 570 289 0.493
SiH2D2 silane-d2 6 B1 2183 1553 -630 1.406
SiH2D2 silane-d2 8 B2 1601 2148 547 0.745
H3O+ hydronium cation 2 A1 954 694 -260 1.374
GeF Germanium monofluoride 1 Σ 809 630 -179 1.285
B4H10 Tetraborane(10) 10 A1 827 647 -180 1.278
B4H10 Tetraborane(10) 11 A1 785 571 -214 1.376
B4H10 Tetraborane(10) 12 A1 559 200 -359 2.792
B4H10 Tetraborane(10) 19 A2 662 397 -265 1.669
B4H10 Tetraborane(10) 36 B2 236 338 102 0.698
Cl3- trichloride anion 2 Σu 327 249 -78 1.312
B5H9 pentaborane9 13 B1 240 595 355 0.403
B5H9 pentaborane9 16 B2 1036 774 -262 1.338
B5H9 pentaborane9 18 B2 600 475 -125 1.263
B5H9 pentaborane9 22 E 1409 1034 -375 1.363
OPCl Phosphorus oxychloride 2 A' 308 469 161 0.657
OPCl Phosphorus oxychloride 3 A' 492 293 -199 1.680
H2OH2O water dimer 7 A' 143 228 85 0.626
H2OH2O water dimer 11 A" 108 182 74 0.592
H2OH2O water dimer 12 A" 88 38 -50 2.341
H2POH Phosphinous acid 9 A" 375 258 -118 1.456
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' 489 195 -294 2.504
H2CNCN cyanamide, methylene 3 A' 2208 2967 759 0.744
H2CNCN cyanamide, methylene 4 A' 1621 2249 628 0.721
C2H3NO Nitrosoethylene 11 A' 490 336 -154 1.459
SNO Nitrogen oxide sulfide 3 A' 792 504 -288 1.571
ONNO NO dimer 2 A1 239 394 155 0.607
ONNO NO dimer 3 A1 135 311 177 0.432
ONNO NO dimer 4 torsion A2 117 242 125 0.484
ONNO NO dimer 6 B2 429 715 286 0.600
ClONO chlorine nitrite 5 A' 270 212 -58 1.276