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
LSDA/Def2TZVPP
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 213 | -49 | 1.232 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 421 | -1021 | 3.427 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 841 | -310 | 1.369 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3052 | 2781 | 0.089 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 39 | -21 | 1.552 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 656 | -2423 | 4.695 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 307 | -143 | 1.466 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 379 | 123 | 0.676 | |
C3 | carbon trimer | 3 | Πu | 63 | -9 | -72 | -7.190 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 515 | 161 | 0.688 | |
B2H6 | Diborane | 14 | B2u | 369 | 273 | -96 | 1.353 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 610 | 370 | 0.394 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 781 | -255 | 1.326 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1013 | -396 | 1.390 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 523 | 307 | 0.413 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 252 | -218 | 1.862 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 175 | -37 | 1.213 |