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=FULL/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 | 297 | 97 | 0.674 |
CH3CCH | propyne | 10 | E | 328 | 257 | -71 | 1.277 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -75 | -136 | -0.819 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2712 | 528 | 0.805 | |
CH3Li | methyl lithium | 6 | E | 409 | 100 | -309 | 4.086 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 622 | -125 | 1.201 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1855 | 485 | 0.738 | |
CN | Cyano radical | 1 | Σ | 2042 | 2653 | 611 | 0.770 | |
C2H- | Ethynyl anion | 3 | Π | 505 | 418 | -87 | 1.209 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -119 | -521 | -3.369 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2654 | 458 | 0.827 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3072 | 1222 | 0.602 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1329 | 499 | 0.624 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3602 | 1726 | 0.521 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 971 | 638 | 0.343 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -199 | -522 | -1.627 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 125 | -35 | 1.280 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 543 | 262 | 0.518 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1636 | -547 | 1.334 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2262 | 661 | 0.708 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3003 | 451 | 0.850 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 370 | -77 | 1.208 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 398 | -142 | 1.356 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3082 | 874 | 0.716 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2111 | 490 | 0.768 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 520 | -273 | 1.525 |