Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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 |