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 B3LYPultrafine/6-31G**
Calculated values were scaled by 0.9608.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 321 121 0.623
C2H6O2S Dimethyl sulfone 20 B1 262 201 -61 1.301
CH3SCH3+ dimethyl sulfide cation 15 B1 172 111 -61 1.544
CH3CH2CH2CH3 Butane 5 Ag 1442 408 -1034 3.537
CH3CH2CH2CH3 Butane 8 Ag 1151 811 -340 1.419
CH3CH2CH2CH3 Butane 36 Bu 271 2988 2717 0.091
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.700
C3F6 hexafluoropropene 21 A" 60 29 -31 2.073
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1001 -390 1.390
C3H6O Oxetane 18 B1 90 66 -23 1.351
C3O2 Carbon suboxide 7 Πu 61 124 63 0.491
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 668 -2410 4.607
P(CH3)3 trimethylphosphine 22 E 259 197 -62 1.315
C6H6 Benzvalene 10 A1 996 743 -253 1.340
H2CS- thioformaldehyde anion 4 B1 450 -138 -588 -3.271
SiF2+ Silicon difluoride cation 2 A1 350 280 -70 1.252
CFCl2 dichlorofluoromethyl radical 2 A' 747 573 -174 1.303
CH3 Methyl radical 2 torsion A2" 606 444 -162 1.365
CH2OH Hydroxymethyl radical 9 torsion A 234 425 191 0.551
HCCN cyanomethylene 5 Π 129 -266 -395 -0.484
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.648
CH2Cl chloromethyl radical 4 B1 402 -23 -425 -17.475
SF4 Sulfur tetrafluoride 4 A1 228 182 -46 1.252
BeBr2 Beryllium bromide 3 Πu 207 342 135 0.606
OClO- Chlorine dioxide anion 2 A1 418 324 -94 1.290
BCl3+ Boron Trichloride cation 3 E' 1104 792 -312 1.393
C3O Tricarbon monoxide 5 Π 109 189 80 0.578
SiC2 Silicon dicarbide 3 B2 196 68 -128 2.890
C3 carbon trimer 3 Πu 63 178 115 0.356
S3 Sulfur trimer 2 A1 281 555 274 0.506
SiH2D2 silane-d2 6 B1 2183 1566 -617 1.394
SiH2D2 silane-d2 8 B2 1601 2166 565 0.739
H3O+ hydronium cation 2 A1 954 759 -196 1.258
B4H10 Tetraborane(10) 10 A1 827 652 -175 1.268
B4H10 Tetraborane(10) 11 A1 785 537 -248 1.462
B4H10 Tetraborane(10) 12 A1 559 214 -345 2.607
B4H10 Tetraborane(10) 19 A2 662 408 -254 1.621
B4H10 Tetraborane(10) 36 B2 236 354 118 0.668
B5H9 pentaborane9 13 B1 240 601 361 0.399
B5H9 pentaborane9 16 B2 1036 774 -262 1.339
B5H9 pentaborane9 18 B2 600 455 -145 1.319
B5H9 pentaborane9 22 E 1409 1052 -357 1.339
OPCl Phosphorus oxychloride 2 A' 308 465 157 0.662
OPCl Phosphorus oxychloride 3 A' 492 284 -208 1.735
H2OH2O water dimer 7 A' 143 214 71 0.668
H2OH2O water dimer 11 A" 108 166 58 0.651
H2OH2O water dimer 12 A" 88 -28 -116 -3.157
CHFCl Chlorofluoromethyl radical 6 A 540 385 -155 1.402
NH2NN+ hydrazoic acid, protonated 6 A' 489 197 -292 2.485
H2CNCN cyanamide, methylene 3 A' 2208 2965 757 0.745
H2CNCN cyanamide, methylene 4 A' 1621 2224 603 0.729
C2H3NO Nitrosoethylene 11 A' 490 333 -157 1.474
SNO Nitrogen oxide sulfide 3 A' 792 490 -302 1.617
ONNO NO dimer 2 A1 239 391 151 0.613
ONNO NO dimer 3 A1 135 304 170 0.442
ONNO NO dimer 4 torsion A2 117 233 116 0.503
ONNO NO dimer 6 B2 429 692 263 0.620
ZnCN Zinc monocyanide 3 Π 212 51 -161 4.139