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
TPSSh/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 | 296 | 96 | 0.676 |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 46 | -15 | 1.331 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -35 | -259 | -6.478 |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 594 | -153 | 1.257 | |
HOCO | Hydrocarboxyl radical | 3 | A' | 1261 | 3549 | 2288 | 0.355 | |
HOCO | Hydrocarboxyl radical | 4 | A' | 1088 | 1841 | 753 | 0.591 | |
HOCO | Hydrocarboxyl radical | 5 | A' | 620 | 1289 | 669 | 0.481 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 53 | -349 | 7.572 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 825 | -278 | 1.337 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 202 | -63 | 1.311 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 598 | 317 | 0.470 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1629 | -554 | 1.340 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2254 | 653 | 0.710 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 153 | -37 | 1.243 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 2955 | 403 | 0.864 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 648 | -161 | 1.248 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 399 | -141 | 1.352 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3064 | 856 | 0.721 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2268 | 647 | 0.715 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 337 | -153 | 1.455 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 508 | -284 | 1.558 | |
ONNO | NO dimer | 2 | A1 | 239 | 416 | 177 | 0.575 | |
ONNO | NO dimer | 3 | A1 | 135 | 289 | 155 | 0.465 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 235 | 118 | 0.498 |
ONNO | NO dimer | 6 | B2 | 429 | 711 | 281 | 0.604 |