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
C2H6O2S Dimethyl sulfone 20 B1 262 211 -51 1.241
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
C10H8 naphthalene 27 B2g 770 603 -167 1.276
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
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