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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/6-31+G**
Calculated values were scaled by 0.9627.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 18 torsion A" 93 67 -26 1.396
CH3OH Methyl alcohol 12 torsion A" 200 302 102 0.661
C2H6O2S Dimethyl sulfone 20 B1 262 201 -61 1.306
CH3SCH3+ dimethyl sulfide cation 15 B1 172 111 -61 1.556
CH3COCl Acetyl Chloride 15 torsion A" 166 126 -40 1.316
C2Br4 tetrabromoethene 7 B2g 464 986 522 0.470
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 98 -24 1.249
CH3CH2CH2CH3 Butane 5 Ag 1442 408 -1034 3.531
CH3CH2CH2CH3 Butane 8 Ag 1151 809 -342 1.423
CH3CH2CH2CH3 Butane 36 Bu 271 2985 2714 0.091
C3H6O 2-Propen-1-ol 24 A 188 108 -80 1.743
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 69 -22 1.328
C3F6 hexafluoropropene 21 A" 60 31 -29 1.948
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 980 -411 1.420
C3H6O Oxetane 18 B1 90 52 -38 1.728
C3O2 Carbon suboxide 7 Πu 61 166 105 0.367
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 672 -2407 4.582
C5H8 1,4-Pentadiene 16 A 137 288 151 0.475
HCCBr bromoacetylene 5 Π 295 449 154 0.657
P(CH3)3 trimethylphosphine 22 E 259 194 -65 1.336
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 94 -23 1.247
C6H6 Benzvalene 10 A1 996 740 -256 1.347
H2CS- thioformaldehyde anion 4 B1 450 274 -176 1.640
SiF2+ Silicon difluoride cation 2 A1 350 268 -82 1.305
CFCl2 dichlorofluoromethyl radical 2 A' 747 575 -172 1.299
CH3OO methylperoxy radical 12 torsion A" 170 130 -40 1.311
C4H9N Cyclobutylamine 21 A' 174 129 -45 1.346
CH2OH Hydroxymethyl radical 9 torsion A 234 411 177 0.569
HCCN cyanomethylene 5 Π 129 -239 -368 -0.540
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.648
C4H6 Methylenecyclopropane 17 B1 360 283 -77 1.270
CH2Cl chloromethyl radical 4 B1 402 177 -225 2.271
BeBr2 Beryllium bromide 3 Πu 207 303 96 0.683
OClO- Chlorine dioxide anion 2 A1 418 320 -98 1.308
BCl3+ Boron Trichloride cation 3 E' 1104 791 -313 1.396
N2O3 Dinitrogen trioxide 9 torsion A" 63 130 67 0.483
C3O Tricarbon monoxide 5 Π 109 200 91 0.544
SiC2 Silicon dicarbide 3 B2 196 -112 -308 -1.752
C3 carbon trimer 3 Πu 63 179 115 0.355
S3 Sulfur trimer 2 A1 281 553 272 0.508
SiH2D2 silane-d2 6 B1 2183 1569 -614 1.391
SiH2D2 silane-d2 8 B2 1601 2172 571 0.737
HSSSH trisulfane 5 A' 240 192 -48 1.250
H3O+ hydronium cation 2 A1 954 735 -220 1.299
GeF Germanium monofluoride 1 Σ 809 641 -168 1.262
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 559 217 -342 2.577
B4H10 Tetraborane(10) 19 A2 662 410 -252 1.613
B4H10 Tetraborane(10) 36 B2 236 357 121 0.662
B5H9 pentaborane9 13 B1 240 601 361 0.399
B5H9 pentaborane9 16 B2 1036 773 -263 1.340
B5H9 pentaborane9 18 B2 600 456 -144 1.315
B5H9 pentaborane9 22 E 1409 1052 -357 1.340
OPCl Phosphorus oxychloride 2 A' 308 461 153 0.668
OPCl Phosphorus oxychloride 3 A' 492 283 -209 1.736
H2OH2O water dimer 8 A' 103 166 63 0.619
H2OH2O water dimer 11 A" 108 176 68 0.613
H2OH2O water dimer 12 A" 88 143 55 0.614
CHFCl Chlorofluoromethyl radical 6 A 540 386 -154 1.399
NH2NN+ hydrazoic acid, protonated 6 A' 489 174 -315 2.807
H2CNCN cyanamide, methylene 3 A' 2208 2971 763 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2216 595 0.731
C2H3NO Nitrosoethylene 11 A' 490 340 -150 1.443
SNO Nitrogen oxide sulfide 3 A' 792 491 -302 1.615
ONNO NO dimer 2 A1 239 387 148 0.618
ONNO NO dimer 3 A1 135 285 150 0.472
ONNO NO dimer 4 torsion A2 117 217 100 0.540
ONNO NO dimer 6 B2 429 689 260 0.623
AlNC Aluminum isocyanide 3 Π 100 162 62 0.618
ClONO chlorine nitrite 5 A' 270 216 -54 1.250