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
B2PLYP/Def2TZVPP
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 297 | 97 | 0.673 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 217 | -45 | 1.208 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 496 | -208 | 1.420 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 118 | -167 | 2.421 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 731 | -165 | 1.226 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 592 | -146 | 1.246 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 135 | -37 | 1.273 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 426 | -1016 | 3.383 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 849 | -302 | 1.355 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3120 | 2849 | 0.087 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 327 | -66 | 1.203 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 39 | -21 | 1.551 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -94 | -318 | -2.396 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 695 | -2384 | 4.432 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 224 | -226 | 2.012 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 606 | -141 | 1.233 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 189 | -213 | 2.127 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 34 | -38 | 2.089 | |
C3 | carbon trimer | 3 | Πu | 63 | 150 | 86 | 0.424 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 586 | 305 | 0.480 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 525 | 171 | 0.674 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 162 | -54 | 1.333 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1641 | -542 | 1.330 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2270 | 669 | 0.705 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 658 | -151 | 1.229 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 624 | 384 | 0.385 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 817 | -219 | 1.269 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 483 | -117 | 1.243 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1092 | -317 | 1.291 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 496 | 188 | 0.621 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 304 | -188 | 1.618 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 410 | -130 | 1.317 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3098 | 890 | 0.713 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2244 | 623 | 0.723 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 352 | -138 | 1.392 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 532 | -260 | 1.489 | |
ONNO | NO dimer | 2 | A1 | 239 | 368 | 129 | 0.650 | |
ONNO | NO dimer | 3 | A1 | 135 | 301 | 167 | 0.446 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 249 | 132 | 0.469 |
ONNO | NO dimer | 6 | B2 | 429 | 689 | 260 | 0.622 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 504 | 288 | 0.428 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 236 | -234 | 1.990 |