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/6-311+G(3df,2p)
Calculated values were scaled by 0.9537.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 1155 | 395 | 0.658 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1008 | -383 | 1.380 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -66 | -127 | -0.920 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 663 | -2416 | 4.643 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 259 | -191 | 1.738 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 369 | 112 | 0.695 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 66 | -336 | 6.095 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 653 | -379 | 1.581 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1040 | 393 | 0.622 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 497 | -410 | 1.824 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 953 | 461 | 0.516 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 37 | -35 | 1.925 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 864 | -246 | 1.285 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 715 | -389 | 1.545 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 147 | -50 | 1.340 | |
C3 | carbon trimer | 3 | Πu | 63 | -40 | -103 | -1.600 | |
SiHF3 | trifluorosilane | 2 | A1 | 858 | 402 | -456 | 2.132 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1556 | -627 | 1.403 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2152 | 551 | 0.744 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 2981 | 429 | 0.856 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 487 | 179 | 0.633 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 300 | -192 | 1.638 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 397 | -143 | 1.359 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2967 | 759 | 0.744 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2203 | 582 | 0.736 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 487 | -305 | 1.627 | |
ONNO | NO dimer | 2 | A1 | 239 | 366 | 127 | 0.654 | |
ONNO | NO dimer | 3 | A1 | 135 | 324 | 189 | 0.415 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 206 | 89 | 0.567 |
ONNO | NO dimer | 6 | B2 | 429 | 723 | 294 | 0.593 |