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
CISD/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 | 299 | 99 | 0.668 |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -104 | -165 | -0.587 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1791 | 421 | 0.765 | |
HOCO | Hydrocarboxyl radical | 1 | A' | 3316 | 3809 | 493 | 0.871 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -166 | -568 | -2.424 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2652 | 802 | 0.698 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 706 | -326 | 1.461 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1133 | 486 | 0.571 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 537 | -370 | 1.690 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 1056 | 564 | 0.466 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1237 | 407 | 0.671 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2649 | 773 | 0.708 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -249 | -446 | -0.788 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 130 | -193 | 2.492 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 627 | 346 | 0.448 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1631 | -552 | 1.338 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2257 | 656 | 0.709 | |
Br3- | tribromide anion | 2 | Σu | 214 | 155 | -59 | 1.385 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3113 | 561 | 0.820 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 659 | -150 | 1.228 | |
H2NN | Isodiazene | 1 | A1 | 2862 | 3273 | 411 | 0.875 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3325 | 520 | 0.844 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 416 | -124 | 1.299 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3189 | 981 | 0.692 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2413 | 792 | 0.672 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 526 | -1002 | 2.906 | |
ONNO | NO dimer | 1 | A1 | 1868 | 439 | -1429 | 4.254 | |
ONNO | NO dimer | 2 | A1 | 239 | 371 | 131 | 0.646 | |
ONNO | NO dimer | 5 | B2 | 1789 | 844 | -945 | 2.120 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 784 | -226 | 1.288 |