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
CISD/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 | 294 | 94 | 0.681 |
CN | Cyano radical | 1 | Σ | 2042 | 2445 | 403 | 0.835 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -154 | -556 | -2.618 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2640 | 790 | 0.701 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 734 | -298 | 1.406 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1176 | 529 | 0.550 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 560 | -347 | 1.621 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 1106 | 614 | 0.445 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 3432 | 2486 | 0.276 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | -1307 | -1755 | -0.343 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 5227 | 4117 | 0.212 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2416 | 540 | 0.776 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -125 | -321 | -1.576 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 652 | 371 | 0.431 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1650 | -533 | 1.323 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2283 | 682 | 0.701 | |
HNO | Nitrosyl hydride | 1 | A' | 2684 | 3128 | 444 | 0.858 | |
Br3- | tribromide anion | 2 | Σu | 214 | 150 | -64 | 1.423 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3156 | 604 | 0.809 | |
H2NN | Isodiazene | 1 | A1 | 2862 | 3304 | 442 | 0.866 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3352 | 547 | 0.837 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 424 | -116 | 1.272 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 504 | -1023 | 3.031 | |
ONNO | NO dimer | 1 | A1 | 1868 | 464 | -1405 | 4.030 | |
ONNO | NO dimer | 2 | A1 | 239 | 383 | 144 | 0.625 | |
ONNO | NO dimer | 5 | B2 | 1789 | 875 | -914 | 2.045 |