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
CCSD(T)=FULL/cc-pCVTZ
Calculated values were scaled by 0.9663.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH2CCH2 | allene | 1 | A1 | 3015 | 1049 | -1966 | 2.875 | |
CH2CCH2 | allene | 8 | E | 3086 | 1441 | -1645 | 2.142 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 486 | -120 | 1.248 |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 193 | -209 | 2.078 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 567 | 286 | 0.495 | |
SiH3Cl | chlorosilane | 5 | E | 954 | 2212 | 1258 | 0.431 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 492 | 184 | 0.626 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 300 | -192 | 1.642 | |
ONNO | NO dimer | 3 | A1 | 135 | 220 | 85 | 0.612 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 204 | 87 | 0.573 |