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)/aug-cc-pVQZ
Calculated values were scaled by 0.9614.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 287 | 87 | 0.697 |
CH2CCH2 | allene | 1 | A1 | 3015 | 1041 | -1974 | 2.897 | |
CH2CCH2 | allene | 8 | E | 3086 | 1425 | -1661 | 2.166 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -47 | -108 | -1.297 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 73 | -329 | 5.522 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 635 | -397 | 1.625 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1013 | 366 | 0.639 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 483 | -424 | 1.880 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 900 | 408 | 0.547 | |
NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 2177 | 859 | 0.605 | |
NO2 | Nitrogen dioxide | 2 | A1 | 750 | -445 | -1195 | -1.687 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2389 | 771 | 0.677 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 404 | 124 | 0.692 | |
C3 | carbon trimer | 3 | Πu | 63 | -27 | -91 | -2.329 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 568 | 287 | 0.494 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1574 | -609 | 1.387 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2174 | 573 | 0.737 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 487 | 179 | 0.633 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 298 | -194 | 1.653 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 254 | -121 | 1.478 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 489 | -1039 | 3.126 | |
ONNO | NO dimer | 3 | A1 | 135 | 242 | 107 | 0.556 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 207 | 90 | 0.565 |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 149 | -63 | 1.424 |