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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
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
TPSSh/Def2TZVPP
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 299 | 99 | 0.669 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 209 | -53 | 1.256 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 489 | -215 | 1.441 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 113 | -172 | 2.523 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 718 | -178 | 1.249 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 573 | -165 | 1.288 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 122 | -50 | 1.409 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 74 | -17 | 1.231 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 412 | -1030 | 3.499 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 837 | -314 | 1.376 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3087 | 2816 | 0.088 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 38 | -22 | 1.570 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -33 | -257 | -6.734 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 688 | -2391 | 4.476 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 165 | -285 | 2.730 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 594 | -153 | 1.259 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 505 | -101 | 1.201 |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 125 | -277 | 3.223 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 27 | -45 | 2.702 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 831 | -273 | 1.329 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 203 | -62 | 1.308 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 605 | 324 | 0.464 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 511 | 157 | 0.693 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 158 | -58 | 1.363 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1628 | -555 | 1.341 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2252 | 651 | 0.711 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 152 | -38 | 1.249 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 658 | -151 | 1.230 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 613 | 373 | 0.392 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 814 | -222 | 1.272 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 478 | -122 | 1.255 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1083 | -326 | 1.301 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 497 | 189 | 0.620 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 304 | -188 | 1.618 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 401 | -139 | 1.346 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 403 | -86 | 1.213 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3066 | 858 | 0.720 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2272 | 651 | 0.713 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 337 | -153 | 1.455 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 506 | -286 | 1.565 | |
ONNO | NO dimer | 2 | A1 | 239 | 417 | 177 | 0.574 | |
ONNO | NO dimer | 3 | A1 | 135 | 295 | 160 | 0.456 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 242 | 125 | 0.484 |
ONNO | NO dimer | 6 | B2 | 429 | 711 | 282 | 0.604 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 515 | 299 | 0.420 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 242 | -228 | 1.946 |