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-pVDZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 296 | 96 | 0.676 |
CH3CCH | propyne | 10 | E | 328 | 253 | -75 | 1.299 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -92 | -153 | -0.665 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2710 | 526 | 0.806 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1853 | 483 | 0.740 | |
CN | Cyano radical | 1 | Σ | 2042 | 2649 | 606 | 0.771 | |
C2H- | Ethynyl anion | 3 | Π | 505 | 407 | -98 | 1.240 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -151 | -553 | -2.661 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2651 | 456 | 0.828 | |
SeO2 | Selenium dioxide | 2 | A1 | 373 | 309 | -63 | 1.204 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3077 | 1227 | 0.601 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1345 | 515 | 0.617 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3618 | 1742 | 0.518 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -196 | -519 | -1.651 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 123 | -37 | 1.303 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1621 | -562 | 1.347 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2242 | 641 | 0.714 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3000 | 448 | 0.851 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 370 | -77 | 1.210 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 398 | -142 | 1.357 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3078 | 870 | 0.717 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2105 | 484 | 0.770 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 521 | -271 | 1.521 |