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
CCSD/cc-pVQZ
Calculated values were scaled by 0.9505.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CHONH2 | formamide | 12 | torsion | A" | 289 | 71 | -218 | 4.083 |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 235 | -215 | 1.912 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 480 | -127 | 1.264 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 400 | 166 | 0.585 |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 126 | -276 | 3.194 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 655 | -377 | 1.575 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1048 | 401 | 0.617 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 499 | -408 | 1.817 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 964 | 472 | 0.510 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 761 | -343 | 1.451 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 405 | 125 | 0.692 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 130 | -67 | 1.515 | |
C3 | carbon trimer | 3 | Πu | 63 | -39 | -102 | -1.622 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 596 | 315 | 0.471 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1560 | -623 | 1.399 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2159 | 558 | 0.742 | |
Br3- | tribromide anion | 2 | Σu | 214 | 156 | -58 | 1.370 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 492 | 184 | 0.626 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 304 | -188 | 1.616 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 261 | -115 | 1.440 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 26 | -22 | 1.859 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 396 | -144 | 1.364 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 489 | -1039 | 3.125 | |
ONNO | NO dimer | 2 | A1 | 239 | 370 | 131 | 0.646 | |
ONNO | NO dimer | 3 | A1 | 135 | 323 | 188 | 0.417 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 210 | 93 | 0.556 |
ONNO | NO dimer | 6 | B2 | 429 | 731 | 302 | 0.587 |