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
BLYP/Def2TZVPP
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 287 | 87 | 0.696 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 202 | -60 | 1.298 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 454 | -250 | 1.552 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 109 | -176 | 2.614 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 696 | -200 | 1.288 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 510 | -228 | 1.448 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 114 | -58 | 1.502 | |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 52 | -14 | 1.270 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | torsion | Au | 118 | 98 | -20 | 1.205 |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 72 | -19 | 1.263 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 412 | -1030 | 3.498 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 811 | -340 | 1.418 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2953 | 1492 | 0.495 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3012 | 2741 | 0.090 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 322 | -71 | 1.221 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 36 | -24 | 1.673 | |
C2H2N2O | Furazan | 15 | B2 | 888 | 692 | -196 | 1.283 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -186 | -410 | -1.208 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 657 | -2422 | 4.689 | |
CCl3I | trichloroiodomethane | 3 | A1 | 224 | 184 | -40 | 1.214 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 183 | -267 | 2.459 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 551 | -196 | 1.356 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 219 | -183 | 1.836 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 266 | -557 | 3.095 | |
IF5 | pentafluoroiodine | 3 | A1 | 318 | 255 | -63 | 1.248 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 20 | -52 | 3.571 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 496 | -146 | 1.295 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 331 | -87 | 1.264 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 819 | -285 | 1.347 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 179 | -86 | 1.484 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 158 | -38 | 1.240 | |
C3 | carbon trimer | 3 | Πu | 63 | 111 | 48 | 0.569 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 552 | 271 | 0.509 | |
SeF4 | Selenium tetrafluoride | 7 | B1 | 250 | 203 | -47 | 1.229 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 142 | -74 | 1.525 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1578 | -605 | 1.383 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2183 | 582 | 0.733 | |
Br3- | tribromide anion | 2 | Σu | 214 | 176 | -38 | 1.213 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 615 | -194 | 1.316 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 615 | 375 | 0.390 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 789 | -247 | 1.313 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 459 | -141 | 1.307 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1059 | -350 | 1.331 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 456 | 148 | 0.676 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 280 | -212 | 1.756 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 389 | -151 | 1.390 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 326 | -163 | 1.499 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2985 | 777 | 0.740 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2186 | 565 | 0.741 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 342 | -148 | 1.432 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 495 | -297 | 1.600 | |
ONNO | NO dimer | 1 | A1 | 1868 | 374 | -1494 | 4.997 | |
ONNO | NO dimer | 5 | B2 | 1789 | 644 | -1145 | 2.777 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 487 | 271 | 0.443 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 225 | -245 | 2.086 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 175 | -37 | 1.214 |