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
MP3/6-311+G(3df,2p)
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 292 | 92 | 0.685 |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3528 | 478 | 0.865 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2742 | 942 | 0.657 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 430 | -1012 | 3.353 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 860 | -291 | 1.339 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3148 | 2877 | 0.086 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1065 | -326 | 1.306 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1299 | 409 | 0.685 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -77 | -138 | -0.789 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 699 | -2379 | 4.403 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2726 | 542 | 0.801 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 787 | -209 | 1.266 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 324 | -126 | 1.389 | |
LiOH | lithium hydroxide | 1 | Σ | 3688 | 4153 | 465 | 0.888 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 397 | 140 | 0.647 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1866 | 496 | 0.734 | |
CN | Cyano radical | 1 | Σ | 2042 | 2703 | 660 | 0.756 | |
HOCO | Hydrocarboxyl radical | 1 | A' | 3316 | 3788 | 472 | 0.875 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 73 | -329 | 5.518 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2710 | 515 | 0.810 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2909 | 1059 | 0.636 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 40 | -32 | 1.800 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2562 | 686 | 0.732 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 1504 | 400 | 0.734 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 436 | 156 | 0.642 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 620 | 339 | 0.453 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1647 | -536 | 1.326 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2278 | 677 | 0.703 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3141 | 589 | 0.812 | |
N2H2+ | trans-diazene cation | 3 | Ag | 1180 | 513 | -667 | 2.299 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 518 | 210 | 0.595 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 321 | -171 | 1.531 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 421 | -119 | 1.281 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3136 | 928 | 0.704 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2398 | 777 | 0.676 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 520 | -272 | 1.523 | |
ONNO | NO dimer | 3 | A1 | 135 | 278 | 144 | 0.484 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 241 | 124 | 0.485 |
ONNO | NO dimer | 6 | B2 | 429 | 703 | 274 | 0.611 |