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/Def2TZVPP
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 304 | 104 | 0.658 |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3547 | 497 | 0.860 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2762 | 962 | 0.652 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 513 | -191 | 1.374 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 122 | -163 | 2.343 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 738 | -158 | 1.214 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 427 | -1015 | 3.377 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 859 | -292 | 1.341 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 3074 | 1613 | 0.475 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3152 | 2881 | 0.086 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 310 | -83 | 1.266 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 40 | -20 | 1.519 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -54 | -115 | -1.126 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 714 | -2365 | 4.313 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2725 | 541 | 0.801 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 266 | -184 | 1.690 | |
LiOH | lithium hydroxide | 1 | Σ | 3688 | 4134 | 446 | 0.892 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1871 | 501 | 0.732 | |
CN | Cyano radical | 1 | Σ | 2042 | 2711 | 669 | 0.753 | |
HOCO | Hydrocarboxyl radical | 1 | A' | 3316 | 3777 | 461 | 0.878 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 134 | -268 | 2.990 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2717 | 522 | 0.808 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2920 | 1070 | 0.634 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 41 | -31 | 1.748 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2589 | 713 | 0.725 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 1506 | 402 | 0.733 | |
C3 | carbon trimer | 3 | Πu | 63 | 105 | 42 | 0.603 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 620 | 339 | 0.454 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 647 | 293 | 0.547 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1655 | -528 | 1.319 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2290 | 689 | 0.699 | |
CrH | Chromium hydride | 1 | Σ | 1534 | 1979 | 445 | 0.775 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 2984 | 432 | 0.855 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 521 | 213 | 0.591 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 324 | -168 | 1.518 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 420 | -120 | 1.287 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3140 | 932 | 0.703 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2404 | 783 | 0.674 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 519 | -273 | 1.526 | |
ONNO | NO dimer | 3 | A1 | 135 | 306 | 171 | 0.440 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 237 | 120 | 0.493 |
ONNO | NO dimer | 6 | B2 | 429 | 709 | 280 | 0.605 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 531 | 315 | 0.406 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 251 | -219 | 1.870 |