Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
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
CCD/daug-cc-pVTZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3O2 | Carbon suboxide | 7 | Πu | 61 | -107 | -168 | -0.569 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2734 | 550 | 0.799 | |
CN | Cyano radical | 1 | Σ | 2042 | 2696 | 653 | 0.758 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -90 | -492 | -4.476 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2955 | 1105 | 0.626 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 694 | -338 | 1.488 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1104 | 457 | 0.586 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 528 | -379 | 1.717 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 1023 | 531 | 0.481 | |
NO | Nitric oxide | 1 | Σ | 1876 | 1138 | -738 | 1.648 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -103 | -299 | -1.906 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 624 | 343 | 0.450 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1638 | -545 | 1.333 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2266 | 665 | 0.706 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3271 | 466 | 0.858 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 416 | -124 | 1.299 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 519 | -1008 | 2.941 | |
ONNO | NO dimer | 2 | A1 | 239 | 390 | 151 | 0.614 | |
ONNO | NO dimer | 3 | A1 | 135 | 337 | 202 | 0.400 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 226 | 109 | 0.519 |
ONNO | NO dimer | 6 | B2 | 429 | 766 | 337 | 0.560 |