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
B3LYPultrafine/Def2TZVPP
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 293 | 93 | 0.684 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 214 | -48 | 1.225 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 482 | -222 | 1.459 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 115 | -170 | 2.471 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 722 | -174 | 1.241 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 565 | -173 | 1.305 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 126 | -46 | 1.363 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 424 | -1018 | 3.398 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 840 | -311 | 1.371 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 3023 | 1562 | 0.483 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3088 | 2817 | 0.088 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 38 | -22 | 1.585 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 688 | -2390 | 4.473 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 235 | -215 | 1.912 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 372 | 115 | 0.690 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 585 | -162 | 1.277 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 231 | -171 | 1.742 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 27 | -45 | 2.622 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 812 | -292 | 1.360 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 118 | -79 | 1.666 | |
C3 | carbon trimer | 3 | Πu | 63 | 125 | 62 | 0.507 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 596 | 315 | 0.471 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 514 | 160 | 0.688 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 159 | -57 | 1.357 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1616 | -567 | 1.351 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2236 | 635 | 0.716 | |
Br3- | tribromide anion | 2 | Σu | 214 | 177 | -37 | 1.210 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 648 | -162 | 1.249 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 627 | 387 | 0.383 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 812 | -224 | 1.276 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 476 | -124 | 1.260 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1086 | -323 | 1.298 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 486 | 178 | 0.634 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 301 | -191 | 1.635 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 406 | -134 | 1.331 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 309 | -180 | 1.583 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3067 | 859 | 0.720 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2302 | 681 | 0.704 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 354 | -136 | 1.384 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 508 | -285 | 1.561 | |
ONNO | NO dimer | 2 | A1 | 239 | 407 | 168 | 0.588 | |
ONNO | NO dimer | 3 | A1 | 135 | 297 | 162 | 0.453 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 238 | 121 | 0.492 |
ONNO | NO dimer | 6 | B2 | 429 | 722 | 293 | 0.594 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 515 | 299 | 0.420 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 240 | -230 | 1.960 |