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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 MP2=FULL/6-311+G(3df,2p)
Calculated values were scaled by 0.9427.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C6H6 Benzene 6 B1u 1010 521 -489 1.939
HCN+ hydrogen cyanide cation 1 Σ 3050 3476 426 0.877
HCN+ hydrogen cyanide cation 2 Σ 1800 2675 875 0.673
C6H4Cl2 1,4-dichlorobenzene 13 B1u 1015 751 -264 1.351
CH3CH2CH2CH3 Butane 5 Ag 1442 407 -1035 3.541
CH3CH2CH2CH3 Butane 8 Ag 1151 814 -337 1.413
CH3CH2CH2CH3 Butane 36 Bu 271 2987 2716 0.091
C3F6 hexafluoropropene 21 A" 60 42 -18 1.434
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1003 -388 1.387
HCNO fulminic acid 5 torsion Π 224 -238 -462 -0.943
C6H4F2 1,4-difluorobenzene 14 B1u 740 566 -174 1.307
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 653 -2426 4.713
CO+ carbon monoxide cation 1 Σ 2184 2706 522 0.807
C6H6 Benzvalene 10 A1 996 731 -265 1.363
H2CS- thioformaldehyde anion 4 B1 450 327 -123 1.374
LiOH lithium hydroxide 3 Π 257 406 149 0.632
CH2NH+ Methanimine cation 4 A' 1370 1787 417 0.766
CN Cyano radical 1 Σ 2042 2728 686 0.749
CH3 Methyl radical 2 torsion A2" 606 474 -132 1.280
CH2Cl chloromethyl radical 4 B1 402 105 -297 3.834
HNC+ hydrogen isocyanide cation 2 Σ 2195 2663 468 0.824
HN3+ Hydrazoic acid cation 2 A' 1850 3072 1222 0.602
CaBr2 Calcium dibromide 3 Πu 72 38 -34 1.900
OClO Chlorine dioxide 3 B2 1110 2836 1726 0.391
NO Nitric oxide 1 Σ 1876 2999 1123 0.625
NO2 Nitrogen dioxide 3 B2 1618 173102 171484 0.009
AsSe Arsenic monoselenide 1 Σ 280 408 128 0.685
GaO Gallium monoxide 1 Σ 755 561 -194 1.345
NaO2 Sodium superoxide 3 B2 333 543 210 0.613
C3 carbon trimer 3 Πu 63 162 98 0.392
LiO2 Lithium dioxide 3 B2 509 799 290 0.637
SiH2D2 silane-d2 6 B1 2183 1570 -613 1.390
SiH2D2 silane-d2 8 B2 1601 2172 571 0.737
GeF Germanium monofluoride 1 Σ 809 624 -185 1.297
B5H9 pentaborane9 13 B1 240 588 348 0.408
B5H9 pentaborane9 16 B2 1036 776 -260 1.335
B5H9 pentaborane9 22 E 1409 1028 -381 1.371
OPCl Phosphorus oxychloride 2 A' 308 481 173 0.640
OPCl Phosphorus oxychloride 3 A' 492 289 -203 1.704
NCO isocyanato radical 1 Σ 1921 2334 413 0.823
CHFCl Chlorofluoromethyl radical 6 A 540 398 -142 1.356
H2CNCN cyanamide, methylene 3 A' 2208 2953 745 0.748
H2CNCN cyanamide, methylene 4 A' 1621 2066 445 0.785
SNO Nitrogen oxide sulfide 3 A' 792 502 -290 1.577
ONNO NO dimer 3 A1 135 303 168 0.445
ONNO NO dimer 4 torsion A2 117 270 153 0.433