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
MP4=FULL/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 | -39 | -100 | -1.559 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2746 | 562 | 0.795 | |
CN | Cyano radical | 1 | Σ | 2042 | 2742 | 700 | 0.745 | |
C3H4 | cyclopropene | 6 | A1 | 905 | -149 | -1054 | -6.059 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 121 | -281 | 3.314 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2706 | 511 | 0.811 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2980 | 1130 | 0.621 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3278 | 1402 | 0.572 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 644 | 311 | 0.517 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 575 | 294 | 0.488 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1642 | -541 | 1.330 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2270 | 669 | 0.705 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3072 | 520 | 0.831 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 409 | -131 | 1.320 | |
ONNO | NO dimer | 1 | A1 | 1868 | 316 | -1553 | 5.918 | |
ONNO | NO dimer | 2 | A1 | 239 | 187 | -52 | 1.278 | |
ONNO | NO dimer | 5 | B2 | 1789 | 541 | -1248 | 3.307 |