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
PBEPBEultrafine/Def2TZVPP
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 292 | 92 | 0.685 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 206 | -56 | 1.273 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 479 | -225 | 1.469 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 112 | -173 | 2.550 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 698 | -198 | 1.284 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 554 | -184 | 1.332 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 119 | -53 | 1.451 | |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 54 | -12 | 1.212 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 75 | -16 | 1.220 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 413 | -1029 | 3.493 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 823 | -328 | 1.399 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3037 | 2766 | 0.089 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 36 | -24 | 1.644 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -180 | -404 | -1.246 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 657 | -2422 | 4.685 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 222 | -228 | 2.024 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 576 | -171 | 1.298 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 246 | -156 | 1.632 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 19 | -53 | 3.828 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 857 | -247 | 1.288 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 192 | -73 | 1.378 | |
C3 | carbon trimer | 3 | Πu | 63 | 45 | -18 | 1.401 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 235 | -88 | 1.373 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 583 | 302 | 0.482 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 147 | -69 | 1.466 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 157 | -33 | 1.213 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 631 | -178 | 1.282 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 372 | -75 | 1.203 | |
B2H6 | Diborane | 14 | B2u | 369 | 307 | -62 | 1.201 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 608 | 368 | 0.395 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 782 | -254 | 1.324 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 480 | -120 | 1.251 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1029 | -380 | 1.369 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 483 | 175 | 0.638 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 290 | -202 | 1.697 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 397 | -143 | 1.362 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 290 | -199 | 1.684 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2992 | 784 | 0.738 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2206 | 585 | 0.735 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 335 | -155 | 1.462 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 501 | -291 | 1.581 | |
ONNO | NO dimer | 2 | A1 | 239 | 390 | 151 | 0.613 | |
ONNO | NO dimer | 3 | A1 | 135 | 276 | 141 | 0.488 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 235 | 118 | 0.498 |
ONNO | NO dimer | 6 | B2 | 429 | 673 | 243 | 0.638 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 502 | 286 | 0.430 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 235 | -235 | 2.001 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 80 | -20 | 1.248 |