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(2df,p)
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 328 | 128 | 0.610 |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3568 | 518 | 0.855 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2763 | 963 | 0.651 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 434 | -1008 | 3.323 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 875 | -276 | 1.316 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 3118 | 1657 | 0.469 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 3201 | 2237 | 0.301 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1084 | -307 | 1.283 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1319 | 429 | 0.675 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 723 | -2356 | 4.258 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2719 | 536 | 0.803 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 796 | -200 | 1.252 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -97 | -547 | -4.616 | |
LiOH | lithium hydroxide | 1 | Σ | 3688 | 4139 | 452 | 0.891 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1878 | 508 | 0.730 | |
CN | Cyano radical | 1 | Σ | 2042 | 2720 | 678 | 0.751 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2455 | 614 | 0.750 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 846 | 474 | 0.439 |
HOCO | Hydrocarboxyl radical | 1 | A' | 3316 | 3787 | 471 | 0.876 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 378 | -92 | 1.243 | |
CH3SO2NH2 | methanesulfonamide | 15 | A" | 3320 | 3741 | 421 | 0.888 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 311 | 121 | 0.611 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -204 | -606 | -1.968 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2719 | 524 | 0.807 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2900 | 1050 | 0.638 | |
HeH+ | Helium hydride cation | 1 | Σ | 2911 | 3316 | 405 | 0.878 | |
O3 | Ozone | 3 | B2 | 1042 | 1758 | 716 | 0.593 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2674 | 798 | 0.701 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 521 | 241 | 0.538 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 1668 | 464 | 0.722 | |
GaP | Gallium monophosphide | 1 | Σ | 284 | 408 | 124 | 0.696 | |
C3 | carbon trimer | 3 | Πu | 63 | 178 | 114 | 0.357 | |
N3 | azide radical | 3 | Πu | 457 | 655 | 198 | 0.697 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 624 | 343 | 0.450 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1682 | -501 | 1.298 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2327 | 726 | 0.688 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 612 | 372 | 0.392 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 835 | -201 | 1.241 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1124 | -285 | 1.253 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 527 | 219 | 0.584 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 321 | -171 | 1.532 | |
H2OH2O | water dimer | 8 | A' | 103 | 151 | 48 | 0.684 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 418 | -122 | 1.290 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3170 | 962 | 0.697 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2432 | 811 | 0.667 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 1957 | 429 | 0.781 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 519 | -273 | 1.525 | |
ONNO | NO dimer | 2 | A1 | 239 | 347 | 108 | 0.689 | |
ONNO | NO dimer | 3 | A1 | 135 | 306 | 171 | 0.440 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 256 | 139 | 0.457 |
ONNO | NO dimer | 6 | B2 | 429 | 694 | 265 | 0.618 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 650 | 244 | 0.625 |