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-pVTZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 289 | 89 | 0.693 |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -25 | -86 | -2.475 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -265 | -489 | -0.845 |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2883 | 699 | 0.758 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1906 | 536 | 0.719 | |
CN | Cyano radical | 1 | Σ | 2042 | 2918 | 875 | 0.700 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 473 | -133 | 1.281 |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 92 | -310 | 4.361 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2839 | 644 | 0.773 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3266 | 1416 | 0.566 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3175 | 1299 | 0.591 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 499746 | 498128 | 0.003 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 1554 | 450 | 0.710 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 558 | -197 | 1.354 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 600 | 267 | 0.554 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 908 | 400 | 0.560 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1665 | -518 | 1.311 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2304 | 703 | 0.695 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3087 | 535 | 0.827 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 1267 | 427 | 0.663 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 371 | -76 | 1.205 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 417 | -123 | 1.294 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3127 | 919 | 0.706 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2196 | 575 | 0.738 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 534 | -258 | 1.483 | |
ONNO | NO dimer | 2 | A1 | 239 | 346 | 107 | 0.692 | |
ONNO | NO dimer | 3 | A1 | 135 | 335 | 200 | 0.402 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 288 | 171 | 0.406 |
ONNO | NO dimer | 6 | B2 | 429 | 652 | 222 | 0.659 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 150 | 50 | 0.665 | |
NSO | sulfinyl amidogen | 3 | A' | 300 | 207 | -93 | 1.447 |