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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 B3LYPultrafine/6-311G*
Calculated values were scaled by 0.9663.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 341 141 0.586
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.300
CH2I2 Diiodomethane 3 A1 704 458 -246 1.537
CH2I2 Diiodomethane 4 A1 285 112 -173 2.542
CH2I2 Diiodomethane 7 B1 896 703 -193 1.274
CH2I2 Diiodomethane 9 B2 738 532 -206 1.386
CH3SCH3+ dimethyl sulfide cation 15 B1 172 115 -57 1.494
C2Br4 tetrabromoethene 4 Au 66 53 -13 1.250
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 97 -25 1.253
CH3CH2CH2CH3 Butane 5 Ag 1442 412 -1030 3.504
CH3CH2CH2CH3 Butane 8 Ag 1151 815 -336 1.413
CH3CH2CH2CH3 Butane 30 Bu 1461 2921 1460 0.500
CH3CH2CH2CH3 Butane 36 Bu 271 2983 2712 0.091
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.682
C3F6 hexafluoropropene 21 A" 60 32 -28 1.873
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 997 -394 1.395
HCNO fulminic acid 5 torsion Π 224 165 -59 1.361
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 660 -2419 4.665
P(CH3)3 trimethylphosphine 22 E 259 200 -59 1.296
C6H6 Benzvalene 10 A1 996 738 -258 1.350
H2CS- thioformaldehyde anion 4 B1 450 -114 -564 -3.950
SiF2+ Silicon difluoride cation 2 A1 350 270 -80 1.296
CFCl2 dichlorofluoromethyl radical 2 A' 747 570 -177 1.311
CH3 Methyl radical 2 torsion A2" 606 458 -148 1.323
CH2OH Hydroxymethyl radical 9 torsion A 234 449 215 0.522
HCCN cyanomethylene 5 Π 129 -235 -364 -0.548
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.642
CH2Cl chloromethyl radical 4 B1 402 -70 -472 -5.768
CaBr2 Calcium dibromide 3 Πu 72 22 -50 3.311
ZnF Zinc monofluoride 1 Σ 616 444 -172 1.388
OClO- Chlorine dioxide anion 2 A1 418 308 -110 1.355
BCl3+ Boron Trichloride cation 3 E' 1104 790 -314 1.397
SiC2 Silicon dicarbide 3 B2 196 85 -112 2.317
C3 carbon trimer 3 Πu 63 104 41 0.608
S3 Sulfur trimer 2 A1 281 544 263 0.517
HSSSH trisulfane 5 A' 240 190 -50 1.266
H3O+ hydronium cation 2 A1 954 679 -276 1.406
GeF Germanium monofluoride 1 Σ 809 622 -188 1.302
B4H10 Tetraborane(10) 10 A1 827 659 -168 1.256
B4H10 Tetraborane(10) 11 A1 785 537 -248 1.463
B4H10 Tetraborane(10) 12 A1 559 220 -339 2.545
B4H10 Tetraborane(10) 19 A2 662 405 -257 1.633
B4H10 Tetraborane(10) 36 B2 236 349 113 0.677
B5H9 pentaborane9 13 B1 240 596 356 0.403
B5H9 pentaborane9 16 B2 1036 776 -260 1.335
B5H9 pentaborane9 18 B2 600 457 -143 1.314
B5H9 pentaborane9 22 E 1409 1052 -357 1.340
OPCl Phosphorus oxychloride 2 A' 308 447 139 0.688
OPCl Phosphorus oxychloride 3 A' 492 282 -210 1.744
H2OH2O water dimer 7 A' 143 219 76 0.653
H2OH2O water dimer 11 A" 108 186 78 0.582
H2OH2O water dimer 12 A" 88 -21 -109 -4.213
CHFCl Chlorofluoromethyl radical 6 A 540 390 -150 1.383
NH2NN+ hydrazoic acid, protonated 6 A' 489 249 -240 1.961
H2CNCN cyanamide, methylene 3 A' 2208 2965 757 0.745
H2CNCN cyanamide, methylene 4 A' 1621 2231 610 0.726
C2H3NO Nitrosoethylene 11 A' 490 340 -150 1.442
SNO Nitrogen oxide sulfide 3 A' 792 499 -294 1.589
ONNO NO dimer 2 A1 239 391 151 0.613
ONNO NO dimer 3 A1 135 295 161 0.455
ONNO NO dimer 4 torsion A2 117 240 123 0.487
ONNO NO dimer 6 B2 429 689 260 0.623
ClONO chlorine nitrite 4 A' 406 314 -92 1.293
ClONO chlorine nitrite 5 A' 270 188 -82 1.439