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
MP4/Def2TZVPP
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3599 | 549 | 0.847 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2793 | 993 | 0.645 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 502 | -202 | 1.402 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 118 | -167 | 2.408 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 726 | -170 | 1.234 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 611 | -127 | 1.207 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 123 | -49 | 1.400 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 422 | -1020 | 3.415 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 849 | -302 | 1.356 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3114 | 2843 | 0.087 | |
F2CCCF2 | tetrafluoroallene | 5 | B2 | 2052 | 728 | -1324 | 2.820 | |
F2CCCF2 | tetrafluoroallene | 6 | B2 | 1030 | 581 | -449 | 1.772 | |
F2CCCF2 | tetrafluoroallene | 7 | B2 | 581 | 391 | -190 | 1.486 | |
CI4 | tetraiodomethane | 3 | T2 | 555 | 185 | -370 | 3.004 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 688 | -2391 | 4.474 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2737 | 553 | 0.798 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 228 | -222 | 1.975 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 1800 | 1078 | 0.401 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 617 | -130 | 1.210 | |
CN | Cyano radical | 1 | Σ | 2042 | 2720 | 678 | 0.751 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 131 | -271 | 3.067 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3014 | 1164 | 0.614 | |
IF5 | pentafluoroiodine | 2 | A1 | 616 | 311 | -305 | 1.979 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 40 | -32 | 1.789 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3406 | 1530 | 0.551 | |
NaO2 | Sodium superoxide | 1 | A1 | 1094 | 2045 | 951 | 0.535 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 1271 | 938 | 0.262 | |
C3 | carbon trimer | 3 | Πu | 63 | 193 | 129 | 0.329 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 160 | -56 | 1.353 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1644 | -539 | 1.328 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2274 | 673 | 0.704 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 498 | 190 | 0.618 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 301 | -191 | 1.636 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 409 | -131 | 1.319 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3088 | 880 | 0.715 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2136 | 515 | 0.759 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 3791 | 2264 | 0.403 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | -5539 | -6332 | -0.143 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 470 | 254 | 0.460 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 220 | -250 | 2.136 |