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 B97D3/cc-pVDZ
Calculated values were scaled by 0.9915.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 333 133 0.601
C2H6O2S Dimethyl sulfone 13 A2 326 261 -65 1.249
C2H6O2S Dimethyl sulfone 19 B1 396 322 -74 1.229
C2H6O2S Dimethyl sulfone 20 B1 262 195 -67 1.344
CH3SCH3+ dimethyl sulfide cation 15 B1 172 116 -56 1.485
C2Br4 tetrabromoethene 4 Au 66 53 -13 1.254
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 96 -26 1.274
CH3CH2CH2CH3 Butane 5 Ag 1442 419 -1023 3.443
CH3CH2CH2CH3 Butane 8 Ag 1151 823 -328 1.398
CH3CH2CH2CH3 Butane 36 Bu 271 3028 2757 0.089
CHSNH2 thioformamide 12 A" 393 258 -135 1.522
C3F6 hexafluoropropene 21 A" 60 18 -42 3.420
CF3CHF2 pentafluoroethane 18 torsion A" 75 59 -16 1.282
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1007 -384 1.381
C3O2 Carbon suboxide 7 Πu 61 89 28 0.685
HCNO fulminic acid 5 torsion Π 224 -295 -519 -0.760
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 645 -2433 4.770
C6H6 Benzvalene 10 A1 996 741 -255 1.344
H2CS- thioformaldehyde anion 4 B1 450 -246 -696 -1.830
CFCl2 dichlorofluoromethyl radical 2 A' 747 570 -177 1.311
CH3 Methyl radical 2 torsion A2" 606 422 -184 1.436
CH3SO2NH2 methanesulfonamide 21 A" 429 354 -75 1.212
CH2Cl chloromethyl radical 4 B1 402 -205 -607 -1.962
HNC+ hydrogen isocyanide cation 3 Π 578 445 -132 1.297
PF5 Phosphorus pentafluoride 7 torsion E' 174 137 -37 1.266
SF4 Sulfur tetrafluoride 3 A1 532 436 -96 1.221
SF4 Sulfur tetrafluoride 7 B1 353 287 -66 1.232
CaBr2 Calcium dibromide 3 Πu 72 20 -52 3.653
NCl3 nitrogen trichloride 3 E 642 489 -153 1.313
OClO- Chlorine dioxide anion 2 A1 418 306 -112 1.367
BCl3+ Boron Trichloride cation 3 E' 1104 832 -272 1.327
N2O4 Dinitrogen tetroxide 9 B2u 265 181 -84 1.467
C3O Tricarbon monoxide 5 Π 109 164 55 0.666
SiC2 Silicon dicarbide 3 B2 196 58 -139 3.409
C3 carbon trimer 3 Πu 63 105 42 0.602
S3 Sulfur trimer 2 A1 281 554 273 0.507
SeF4 Selenium tetrafluoride 7 B1 250 205 -45 1.221
NH4 Ammonium radical 2 E 1581 1305 -276 1.211
GeF Germanium monofluoride 1 Σ 809 634 -176 1.277
BH3PH3 borane phosphine 12 E 447 360 -87 1.241
B5H9 pentaborane9 13 B1 240 598 358 0.401
B5H9 pentaborane9 16 B2 1036 770 -266 1.345
B5H9 pentaborane9 18 B2 600 470 -130 1.278
B5H9 pentaborane9 22 E 1409 1020 -389 1.382
OPCl Phosphorus oxychloride 2 A' 308 454 146 0.679
OPCl Phosphorus oxychloride 3 A' 492 276 -216 1.780
CHFCl Chlorofluoromethyl radical 6 A 540 389 -151 1.387
NH2NN+ hydrazoic acid, protonated 6 A' 489 384 -105 1.274
H2CNCN cyanamide, methylene 3 A' 2208 2982 774 0.740
H2CNCN cyanamide, methylene 4 A' 1621 2202 581 0.736
C2H3NO Nitrosoethylene 11 A' 490 330 -160 1.484
SNO Nitrogen oxide sulfide 3 A' 792 500 -292 1.583
ONNO NO dimer 2 A1 239 387 148 0.618
ONNO NO dimer 3 A1 135 270 135 0.499
ONNO NO dimer 4 torsion A2 117 240 123 0.488
ONNO NO dimer 6 B2 429 657 228 0.653
AlNC Aluminum isocyanide 3 Π 100 74 -26 1.351
ZnCN Zinc monocyanide 2 Σ 418 338 -80 1.236
ZnCN Zinc monocyanide 3 Π 212 166 -46 1.274