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
B1B95/Def2TZVPP
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 297 | 97 | 0.674 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 215 | -47 | 1.220 | |
C2Cl6 | hexachloroethane | 4 | A1u | 61 | 90 | 29 | 0.681 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 505 | -199 | 1.393 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 116 | -169 | 2.456 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 723 | -173 | 1.239 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 606 | -132 | 1.218 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 125 | -47 | 1.373 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 419 | -1023 | 3.443 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 851 | -300 | 1.352 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3130 | 2859 | 0.087 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 41 | -19 | 1.450 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 695 | -2384 | 4.432 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 242 | -208 | 1.856 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 608 | -139 | 1.228 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 221 | -181 | 1.820 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 30 | -42 | 2.393 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 830 | -274 | 1.331 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 630 | 349 | 0.446 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 571 | 217 | 0.620 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 167 | -49 | 1.290 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1625 | -558 | 1.343 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2249 | 648 | 0.712 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 147 | -43 | 1.295 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 667 | -142 | 1.213 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 610 | 370 | 0.394 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 815 | -221 | 1.271 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 494 | -106 | 1.216 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1071 | -338 | 1.316 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 514 | 206 | 0.599 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 313 | -179 | 1.574 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 412 | -128 | 1.310 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 299 | -190 | 1.636 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3094 | 886 | 0.714 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2342 | 721 | 0.692 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 345 | -145 | 1.419 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 511 | -282 | 1.551 | |
ONNO | NO dimer | 2 | A1 | 239 | 412 | 173 | 0.581 | |
ONNO | NO dimer | 3 | A1 | 135 | 333 | 198 | 0.404 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 238 | 121 | 0.492 |
ONNO | NO dimer | 6 | B2 | 429 | 754 | 324 | 0.569 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 525 | 309 | 0.412 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 244 | -226 | 1.926 |