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
QCISD(T)=FULL/aug-cc-pVQZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 294 | 94 | 0.680 |
C2H2+ | acetylene cation | 4 | Πg | 572 | 819 | 247 | 0.698 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 299 | -151 | 1.506 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 436 | 180 | 0.588 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 121 | -281 | 3.320 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 662 | -370 | 1.559 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1052 | 405 | 0.615 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 505 | -402 | 1.797 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 936 | 444 | 0.526 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 434 | 154 | 0.646 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1450 | 448 | 0.691 | |
Li2O | dilithium oxide | 3 | Πu | 112 | -167 | -278 | -0.669 | |
C4 | Carbon tetramer | 5 | Πu | 160 | -35 | -195 | -4.574 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 592 | 311 | 0.475 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1666 | -517 | 1.310 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2307 | 706 | 0.694 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3070 | 518 | 0.831 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 508 | 200 | 0.607 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 309 | -183 | 1.590 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 822 | 664 | 0.192 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 507 | -285 | 1.563 | |
ONNO | NO dimer | 3 | A1 | 135 | 258 | 124 | 0.521 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 221 | 104 | 0.529 |
ONNO | NO dimer | 6 | B2 | 429 | 625 | 196 | 0.686 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 204 | 104 | 0.491 |