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-pVDZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 305 | 105 | 0.657 |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -25 | -86 | -2.413 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -198 | -422 | -1.133 |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 605 | -142 | 1.234 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 102 | -300 | 3.956 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 187 | -41 | 1.221 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 837 | -266 | 1.318 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 199 | -66 | 1.331 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -64 | -260 | -3.064 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 186 | -137 | 1.734 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 587 | 306 | 0.478 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1619 | -564 | 1.348 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2241 | 640 | 0.715 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 155 | -35 | 1.228 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 639 | -170 | 1.266 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 364 | -83 | 1.227 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 394 | -146 | 1.369 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3071 | 863 | 0.719 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2265 | 644 | 0.716 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 336 | -154 | 1.460 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 504 | -289 | 1.573 | |
ONNO | NO dimer | 2 | A1 | 239 | 413 | 173 | 0.580 | |
ONNO | NO dimer | 3 | A1 | 135 | 296 | 161 | 0.454 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 233 | 116 | 0.502 |
ONNO | NO dimer | 6 | B2 | 429 | 707 | 278 | 0.607 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 72 | -28 | 1.380 |