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
HSEh1PBE/Def2TZVPP
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 296 | 96 | 0.676 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 503 | -201 | 1.399 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 118 | -167 | 2.422 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 726 | -170 | 1.234 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 600 | -138 | 1.229 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 132 | -40 | 1.306 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 426 | -1016 | 3.384 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 852 | -299 | 1.351 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3118 | 2847 | 0.087 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 39 | -21 | 1.534 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 694 | -2385 | 4.437 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 260 | -190 | 1.729 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 609 | -138 | 1.226 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 247 | -155 | 1.626 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 29 | -43 | 2.515 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 825 | -279 | 1.338 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 626 | 345 | 0.449 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 559 | 205 | 0.633 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 166 | -50 | 1.304 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 665 | -144 | 1.216 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 621 | 381 | 0.386 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 810 | -226 | 1.279 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 494 | -106 | 1.215 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1065 | -344 | 1.323 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 510 | 202 | 0.604 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 311 | -181 | 1.584 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 413 | -127 | 1.307 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 274 | -215 | 1.787 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3084 | 876 | 0.716 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2333 | 712 | 0.695 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 351 | -139 | 1.398 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 514 | -278 | 1.542 | |
ONNO | NO dimer | 2 | A1 | 239 | 420 | 180 | 0.570 | |
ONNO | NO dimer | 3 | A1 | 135 | 321 | 187 | 0.419 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 239 | 122 | 0.489 |
ONNO | NO dimer | 6 | B2 | 429 | 758 | 329 | 0.566 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 526 | 310 | 0.410 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 246 | -224 | 1.910 |