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)/cc-pVQZ
Calculated values were scaled by 0.9697.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 289 | 89 | 0.693 |
CH2CCH2 | allene | 1 | A1 | 3015 | 1050 | -1965 | 2.871 | |
CH2CCH2 | allene | 8 | E | 3086 | 1438 | -1648 | 2.146 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -40 | -101 | -1.527 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 224 | -226 | 2.010 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 413 | 179 | 0.567 |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 124 | -278 | 3.238 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 642 | -390 | 1.608 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1027 | 380 | 0.630 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 487 | -420 | 1.863 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 915 | 423 | 0.538 | |
NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 2186 | 868 | 0.603 | |
NO2 | Nitrogen dioxide | 2 | A1 | 750 | -495 | -1245 | -1.515 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2394 | 776 | 0.676 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 605 | -499 | 1.824 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 406 | 126 | 0.689 | |
C3 | carbon trimer | 3 | Πu | 63 | 34 | -29 | 1.847 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 573 | 292 | 0.490 | |
SiH3Cl | chlorosilane | 5 | E | 954 | 2220 | 1266 | 0.430 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1589 | -594 | 1.373 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2195 | 594 | 0.729 | |
FHF- | Hydrogen difluoride anion | 3 | Πu | 1286 | -16040 | -17326 | -0.080 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 494 | 186 | 0.624 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 301 | -191 | 1.633 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 262 | -113 | 1.431 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 398 | -142 | 1.358 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2999 | 791 | 0.736 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2187 | 566 | 0.741 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 494 | -1034 | 3.094 | |
ONNO | NO dimer | 3 | A1 | 135 | 236 | 102 | 0.570 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 209 | 92 | 0.559 |