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/6-31G**
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
H2CO+ | formaldehyde cation | 1 | A1 | 2580 | 3017 | 437 | 0.855 | |
H2CO+ | formaldehyde cation | 5 | B2 | 2718 | 3164 | 446 | 0.859 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 340 | 140 | 0.588 |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3751 | 701 | 0.813 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2900 | 1100 | 0.621 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 142 | -30 | 1.214 | |
C10H8 | naphthalene | 27 | B2g | 770 | 453 | -317 | 1.701 | |
C10H8 | naphthalene | 28 | B2g | 461 | 358 | -103 | 1.288 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 557 | -130 | 1.232 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 437 | -1005 | 3.299 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 877 | -274 | 1.313 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3220 | 2949 | 0.084 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 308 | -85 | 1.275 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 37 | -23 | 1.637 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1087 | -304 | 1.279 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1320 | 430 | 0.674 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 93 | 32 | 0.658 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 722 | -2357 | 4.264 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2725 | 541 | 0.801 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 802 | -194 | 1.241 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -131 | -581 | -3.448 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 278 | -59 | 1.212 | |
LiOH | lithium hydroxide | 1 | Σ | 3688 | 4152 | 465 | 0.888 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1892 | 522 | 0.724 | |
CN | Cyano radical | 1 | Σ | 2042 | 2687 | 644 | 0.760 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2414 | 574 | 0.762 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 786 | 414 | 0.473 |
HOCO | Hydrocarboxyl radical | 1 | A' | 3316 | 3816 | 500 | 0.869 | |
CH3SO2NH2 | methanesulfonamide | 15 | A" | 3320 | 3756 | 436 | 0.884 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 318 | 128 | 0.598 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -210 | -612 | -1.910 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2708 | 513 | 0.811 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3027 | 1177 | 0.611 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1260 | 430 | 0.659 | |
HeH+ | Helium hydride cation | 1 | Σ | 2911 | 3316 | 405 | 0.878 | |
O3 | Ozone | 3 | B2 | 1042 | 1804 | 762 | 0.578 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3146 | 1270 | 0.596 | |
NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 8523 | 7205 | 0.155 | |
NO2 | Nitrogen dioxide | 2 | A1 | 750 | -1183 | -1933 | -0.634 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 14222 | 12604 | 0.114 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 444 | 164 | 0.630 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 515 | 182 | 0.646 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 92 | -20 | 1.218 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 1452 | 419 | 0.711 | |
C3 | carbon trimer | 3 | Πu | 63 | 124 | 60 | 0.512 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 603 | 322 | 0.466 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1699 | -484 | 1.285 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2350 | 749 | 0.681 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 2866 | 1646 | 0.426 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 650 | 410 | 0.369 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 841 | -195 | 1.232 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1152 | -257 | 1.223 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 369 | -90 | 1.242 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 524 | 216 | 0.587 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 321 | -171 | 1.534 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 415 | -125 | 1.300 | |
NH2NN+ | hydrazoic acid, protonated | 1 | A' | 3170 | 3574 | 404 | 0.887 | |
NH2NN+ | hydrazoic acid, protonated | 7 | A" | 3280 | 3714 | 434 | 0.883 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3202 | 994 | 0.689 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2423 | 802 | 0.669 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 531 | -262 | 1.493 | |
ONNO | NO dimer | 3 | A1 | 135 | 264 | 130 | 0.509 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 246 | 129 | 0.476 |
ONNO | NO dimer | 6 | B2 | 429 | 651 | 222 | 0.659 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 644 | 238 | 0.630 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 98 | -114 | 2.165 | |
SiH5+ | Silane, protonated | 1 | A' | 3694 | 4149 | 455 | 0.890 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 813 | -197 | 1.242 |