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
MP3=FULL/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 | 342 | 142 | 0.585 |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3653 | 603 | 0.835 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2828 | 1028 | 0.637 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 496 | -208 | 1.418 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 122 | -163 | 2.329 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 740 | -156 | 1.210 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 608 | -130 | 1.214 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 138 | -34 | 1.242 | |
C10H8 | naphthalene | 12 | Au | 581 | 464 | -117 | 1.251 | |
C10H8 | naphthalene | 27 | B2g | 770 | 440 | -330 | 1.750 | |
C10H8 | naphthalene | 28 | B2g | 461 | -308 | -769 | -1.494 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 486 | -201 | 1.415 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 431 | -1011 | 3.347 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 866 | -285 | 1.329 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3159 | 2888 | 0.086 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 111 | -282 | 3.541 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 39 | -21 | 1.546 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1077 | -314 | 1.291 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1307 | 417 | 0.681 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -54 | -115 | -1.129 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 701 | -2378 | 4.391 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2725 | 541 | 0.801 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 782 | -214 | 1.274 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 92 | -358 | 4.869 | |
LiOH | lithium hydroxide | 1 | Σ | 3688 | 4145 | 457 | 0.890 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 397 | 140 | 0.647 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1862 | 492 | 0.736 | |
CN | Cyano radical | 1 | Σ | 2042 | 2671 | 629 | 0.765 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2390 | 549 | 0.770 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 810 | 439 | 0.459 |
HOCO | Hydrocarboxyl radical | 1 | A' | 3316 | 3819 | 503 | 0.868 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 320 | 130 | 0.594 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -147 | -549 | -2.726 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2683 | 488 | 0.818 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2987 | 1137 | 0.619 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 37 | -35 | 1.938 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1202 | 372 | 0.691 | |
O3 | Ozone | 3 | B2 | 1042 | 1760 | 718 | 0.592 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2803 | 927 | 0.669 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2261 | 643 | 0.716 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 429 | 149 | 0.652 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 1746 | 542 | 0.690 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 92 | -20 | 1.215 | |
C3 | carbon trimer | 3 | Πu | 63 | 118 | 55 | 0.537 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 583 | 302 | 0.482 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1686 | -497 | 1.295 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2332 | 731 | 0.686 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 2147 | 927 | 0.568 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 2955 | 403 | 0.864 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 619 | 379 | 0.388 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 816 | -220 | 1.270 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 486 | -114 | 1.234 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1112 | -297 | 1.268 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 504 | 196 | 0.611 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 323 | -169 | 1.524 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 422 | -118 | 1.280 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3142 | 934 | 0.703 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2411 | 790 | 0.672 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 1974 | 446 | 0.774 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 537 | -255 | 1.474 | |
ONNO | NO dimer | 3 | A1 | 135 | 263 | 128 | 0.512 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 244 | 127 | 0.480 |
ONNO | NO dimer | 6 | B2 | 429 | 652 | 223 | 0.658 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 620 | 214 | 0.655 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 829 | -181 | 1.218 |