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/daug-cc-pVTZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 286 | 86 | 0.699 |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -69 | -130 | -0.887 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2734 | 551 | 0.799 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 619 | -128 | 1.207 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1857 | 487 | 0.738 | |
CN | Cyano radical | 1 | Σ | 2042 | 2716 | 674 | 0.752 | |
C3H4 | cyclopropene | 4 | A1 | 1483 | 1022 | -461 | 1.451 | |
C3H4 | cyclopropene | 5 | A1 | 1110 | 777 | -333 | 1.429 | |
C3H4 | cyclopropene | 6 | A1 | 905 | -1685 | -2590 | -0.537 | |
C3H4 | cyclopropene | 10 | B1 | 1088 | 615 | -473 | 1.769 | |
C3H4 | cyclopropene | 11 | B1 | 569 | -1169 | -1738 | -0.487 | |
C3H4 | cyclopropene | 15 | B2 | 769 | -551 | -1320 | -1.396 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -141 | -543 | -2.850 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2689 | 494 | 0.816 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3011 | 1161 | 0.614 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3431 | 1555 | 0.547 | |
NaO2 | Sodium superoxide | 1 | A1 | 1094 | 1991 | 897 | 0.549 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 1194 | 861 | 0.279 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1638 | -545 | 1.333 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2264 | 663 | 0.707 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3030 | 478 | 0.842 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 405 | -135 | 1.332 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3079 | 871 | 0.717 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2125 | 504 | 0.763 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 522 | -270 | 1.516 | |
ONNO | NO dimer | 1 | A1 | 1868 | 1515 | -354 | 1.233 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 219 | 102 | 0.533 |