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
mPW1PW91/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 | 505 | -199 | 1.394 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 118 | -167 | 2.418 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 728 | -168 | 1.230 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 604 | -134 | 1.222 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 131 | -41 | 1.309 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 425 | -1017 | 3.393 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 852 | -299 | 1.351 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3123 | 2852 | 0.087 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 39 | -21 | 1.553 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 695 | -2383 | 4.428 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 259 | -191 | 1.735 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 609 | -138 | 1.227 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 237 | -165 | 1.697 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 30 | -42 | 2.376 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 820 | -284 | 1.347 | |
C3 | carbon trimer | 3 | Πu | 63 | 91 | 27 | 0.699 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 627 | 346 | 0.448 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 568 | 214 | 0.623 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 167 | -49 | 1.296 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1623 | -560 | 1.345 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2246 | 645 | 0.713 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 667 | -142 | 1.213 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 622 | 382 | 0.386 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 812 | -224 | 1.275 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 491 | -109 | 1.221 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1071 | -338 | 1.316 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 511 | 203 | 0.603 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 312 | -180 | 1.577 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 414 | -126 | 1.306 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 298 | -191 | 1.639 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3092 | 884 | 0.714 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2337 | 716 | 0.694 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 350 | -140 | 1.401 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 513 | -279 | 1.543 | |
ONNO | NO dimer | 1 | A1 | 1868 | 426 | -1442 | 4.382 | |
ONNO | NO dimer | 5 | B2 | 1789 | 762 | -1027 | 2.346 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 529 | 313 | 0.408 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 248 | -222 | 1.895 |