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 B2PLYP=FULLultrafine/6-311G**
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 336 136 0.595
C2Cl6 hexachloroethane 4 A1u 61 89 28 0.686
CH2I2 Diiodomethane 3 A1 704 483 -221 1.457
CH2I2 Diiodomethane 4 A1 285 118 -167 2.407
CH2I2 Diiodomethane 7 B1 896 731 -165 1.226
CH2I2 Diiodomethane 9 B2 738 573 -165 1.287
CH3SCH3+ dimethyl sulfide cation 15 B1 172 127 -45 1.355
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 101 -21 1.211
CH3CH2CH2CH3 Butane 5 Ag 1442 427 -1015 3.374
CH3CH2CH2CH3 Butane 8 Ag 1151 852 -299 1.351
CH3CH2CH2CH3 Butane 36 Bu 271 3121 2850 0.087
CHSNH2 thioformamide 12 A" 393 298 -95 1.317
C3F6 hexafluoropropene 21 A" 60 35 -25 1.700
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1046 -345 1.329
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1286 396 0.692
C3H6O Oxetane 18 B1 90 71 -19 1.273
HCNO fulminic acid 5 torsion Π 224 -106 -330 -2.115
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 689 -2390 4.468
C6H6 Benzvalene 10 A1 996 769 -227 1.296
H2CS- thioformaldehyde anion 4 B1 450 63 -387 7.088
LiOH lithium hydroxide 3 Π 257 380 124 0.674
SiF2+ Silicon difluoride cation 2 A1 350 287 -63 1.222
CFCl2 dichlorofluoromethyl radical 2 A' 747 615 -132 1.215
CH3 Methyl radical 2 torsion A2" 606 483 -123 1.255
CHCl2 dichloromethyl radical 4 A' 190 313 123 0.608
CH2Cl chloromethyl radical 4 B1 402 61 -341 6.557
C10H8 naphthalene 27 B2g 770 603 -167 1.276
C2H6O2S Dimethyl sulfone 20 B1 262 211 -51 1.241
CaBr2 Calcium dibromide 3 Πu 72 29 -43 2.453
OClO- Chlorine dioxide anion 2 A1 418 329 -89 1.270
C3O Tricarbon monoxide 5 Π 109 158 49 0.692
AsSe Arsenic monoselenide 1 Σ 280 543 263 0.516
SiC2 Silicon dicarbide 3 B2 196 139 -57 1.409
C3 carbon trimer 3 Πu 63 142 78 0.448
S3 Sulfur trimer 2 A1 281 548 267 0.513
SiH2D2 silane-d2 6 B1 2183 1652 -531 1.321
SiH2D2 silane-d2 8 B2 1601 2286 685 0.700
GeF Germanium monofluoride 1 Σ 809 652 -158 1.242
B5H9 pentaborane9 13 B1 240 619 379 0.388
B5H9 pentaborane9 16 B2 1036 809 -227 1.281
B5H9 pentaborane9 18 B2 600 478 -122 1.256
B5H9 pentaborane9 22 E 1409 1092 -317 1.290
OBrO Bromine dioxide radical 3 B2 849 16532 15684 0.051
OPCl Phosphorus oxychloride 2 A' 308 471 163 0.654
OPCl Phosphorus oxychloride 3 A' 492 296 -196 1.662
H2OH2O water dimer 11 A" 108 165 57 0.656
H2OH2O water dimer 12 A" 88 55 -33 1.597
ClOF3 Chlorine trifluoride oxide 5 A' 319 264 -55 1.209
ClOF3 Chlorine trifluoride oxide 6 A' 224 185 -39 1.208
ClOF3 Chlorine trifluoride oxide 9 A" 412 343 -69 1.202
CHFCl Chlorofluoromethyl radical 6 A 540 410 -130 1.316
H2CNCN cyanamide, methylene 3 A' 2208 3095 887 0.713
H2CNCN cyanamide, methylene 4 A' 1621 2251 630 0.720
C2H3NO Nitrosoethylene 11 A' 490 350 -140 1.401
SNO Nitrogen oxide sulfide 3 A' 792 544 -248 1.457
ONNO NO dimer 2 A1 239 362 122 0.662
ONNO NO dimer 3 A1 135 310 176 0.434
ONNO NO dimer 4 torsion A2 117 256 139 0.458
ONNO NO dimer 6 B2 429 675 246 0.636
ClONO chlorine nitrite 5 A' 270 224 -46 1.205