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/6-31G(2df,p)
Calculated values were scaled by 0.955.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 314 114 0.638
C2H6O2S Dimethyl sulfone 20 B1 262 199 -63 1.317
CHONH2 formamide 12 torsion A" 289 94 -195 3.085
CH3SCH3+ dimethyl sulfide cation 15 B1 172 130 -42 1.322
CH3CH2CH2CH3 Butane 5 Ag 1442 406 -1036 3.551
CH3CH2CH2CH3 Butane 8 Ag 1151 814 -337 1.415
CH3CH2CH2CH3 Butane 36 Bu 271 3000 2729 0.090
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.697
CH2ClCHO chloroacetaldehyde 15 A" 59 168 109 0.352
C3F6 hexafluoropropene 21 A" 60 31 -29 1.921
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1006 -385 1.383
C3H6O Oxetane 18 B1 90 29 -61 3.107
HCNO fulminic acid 5 torsion Π 224 -225 -449 -0.996
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 672 -2407 4.582
P(CH3)3 trimethylphosphine 22 E 259 202 -57 1.285
C6H6 Benzvalene 10 A1 996 741 -255 1.343
H2CS- thioformaldehyde anion 4 B1 450 -170 -620 -2.644
SiF2+ Silicon difluoride cation 2 A1 350 269 -81 1.300
CFCl2 dichlorofluoromethyl radical 2 A' 747 581 -166 1.287
CH3 Methyl radical 2 torsion A2" 606 431 -175 1.406
CH2OH Hydroxymethyl radical 9 torsion A 234 429 195 0.545
HCCN cyanomethylene 5 Π 129 -314 -442 -0.411
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.653
CH2Cl chloromethyl radical 4 B1 402 -144 -546 -2.787
BF3+ boron trifluoride cation 5 B2 1791 1030 -760 1.738
GaF3 Gallium trifluoride 4 E' 192 119 -73 1.612
AsSe Arsenic monoselenide 1 Σ 280 476 196 0.589
C3 carbon trimer 3 Πu 63 183 119 0.347
S3 Sulfur trimer 2 A1 281 558 277 0.503
SiH2D2 silane-d2 6 B1 2183 1573 -610 1.388
SiH2D2 silane-d2 8 B2 1601 2176 575 0.736
B4H10 Tetraborane(10) 10 A1 827 651 -176 1.270
B4H10 Tetraborane(10) 11 A1 785 547 -238 1.435
B4H10 Tetraborane(10) 12 A1 559 208 -351 2.685
B4H10 Tetraborane(10) 19 A2 662 400 -262 1.656
B4H10 Tetraborane(10) 36 B2 236 344 108 0.685
B5H9 pentaborane9 13 B1 240 596 356 0.403
B5H9 pentaborane9 16 B2 1036 779 -257 1.330
B5H9 pentaborane9 18 B2 600 459 -141 1.308
B5H9 pentaborane9 22 E 1409 1046 -363 1.347
OPCl Phosphorus oxychloride 2 A' 308 475 167 0.648
OPCl Phosphorus oxychloride 3 A' 492 287 -205 1.712
H2OH2O water dimer 7 A' 143 205 62 0.697
H2OH2O water dimer 11 A" 108 157 49 0.689
H2OH2O water dimer 12 A" 88 -16 -104 -5.470
CHFCl Chlorofluoromethyl radical 6 A 540 389 -151 1.389
H2CNCN cyanamide, methylene 3 A' 2208 2972 764 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2156 535 0.752
C2H3NO Nitrosoethylene 11 A' 490 327 -163 1.499
SNO Nitrogen oxide sulfide 3 A' 792 508 -284 1.559
ONNO NO dimer 2 A1 239 361 122 0.662
ONNO NO dimer 3 A1 135 313 179 0.429
ONNO NO dimer 4 torsion A2 117 248 131 0.472
ONNO NO dimer 6 B2 429 663 234 0.647
ZnCN Zinc monocyanide 3 Π 212 131 -81 1.623