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-pVQZ
Calculated values were scaled by 0.9656.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 287 | 87 | 0.698 |
CH3CCH | propyne | 4 | A1 | 1382 | 3351 | 1969 | 0.412 | |
CH3CCH | propyne | 5 | A1 | 931 | 2957 | 2026 | 0.315 | |
CH3CCH | propyne | 7 | E | 1452 | 3030 | 1578 | 0.479 | |
CH2CCH2 | allene | 1 | A1 | 3015 | 1053 | -1962 | 2.863 | |
CH2CCH2 | allene | 8 | E | 3086 | 1438 | -1648 | 2.146 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 250 | -200 | 1.801 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 369 | 113 | 0.695 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 170 | -232 | 2.363 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 132 | -33 | 1.247 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 643 | -389 | 1.605 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1026 | 379 | 0.631 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 490 | -417 | 1.850 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 915 | 423 | 0.537 | |
NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 2016 | 698 | 0.654 | |
NO2 | Nitrogen dioxide | 2 | A1 | 750 | 1379 | 629 | 0.544 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2065 | 447 | 0.783 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 615 | -489 | 1.795 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 575 | 294 | 0.489 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1618 | -565 | 1.349 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2240 | 639 | 0.715 | |
FHF- | Hydrogen difluoride anion | 3 | Πu | 1286 | -16960 | -18246 | -0.076 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 196 | 64 | 0.672 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 494 | 186 | 0.624 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 301 | -191 | 1.636 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 240 | 83 | 0.656 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 265 | -110 | 1.416 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 491 | -301 | 1.612 | |
ONNO | NO dimer | 3 | A1 | 135 | 241 | 107 | 0.558 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 212 | 95 | 0.553 |