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
MP2=FULL/daug-cc-pVDZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 298 | 98 | 0.670 |
C2H2 | Acetylene | 4 | Πg | 612 | 450 | -162 | 1.361 | |
CH3CCH | propyne | 10 | E | 328 | 270 | -58 | 1.215 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -58 | -119 | -1.055 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -341 | -565 | -0.657 |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2856 | 672 | 0.765 | |
CH3Li | methyl lithium | 6 | E | 409 | 203 | -206 | 2.017 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1893 | 523 | 0.724 | |
CN | Cyano radical | 1 | Σ | 2042 | 2840 | 798 | 0.719 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -156 | -558 | -2.583 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2795 | 600 | 0.785 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3329 | 1479 | 0.556 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1292 | 462 | 0.642 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3638 | 1762 | 0.516 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2573 | 955 | 0.629 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 1543 | 440 | 0.715 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 590 | -165 | 1.279 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 969 | 636 | 0.343 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -143 | -339 | -1.374 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 1322 | 813 | 0.385 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -166 | -489 | -1.946 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 131 | -29 | 1.218 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1658 | -525 | 1.317 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2294 | 693 | 0.698 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3021 | 469 | 0.845 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 647 | -162 | 1.250 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 1253 | 413 | 0.670 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 407 | -133 | 1.327 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3123 | 915 | 0.707 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2145 | 524 | 0.756 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 539 | -253 | 1.469 | |
ONNO | NO dimer | 2 | A1 | 239 | 347 | 108 | 0.690 | |
ONNO | NO dimer | 3 | A1 | 135 | 320 | 185 | 0.420 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 282 | 165 | 0.415 |
ONNO | NO dimer | 6 | B2 | 429 | 615 | 186 | 0.697 |