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
B2PLYP=FULLultrafine/6-31G**
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 340 | 140 | 0.589 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 217 | -45 | 1.207 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 128 | -44 | 1.344 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 430 | -1012 | 3.355 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 859 | -292 | 1.340 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3158 | 2887 | 0.086 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 32 | -28 | 1.848 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1060 | -331 | 1.312 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1295 | 405 | 0.687 | |
C3H6O | Oxetane | 18 | B1 | 90 | -4 | -94 | -23.026 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 125 | 64 | 0.489 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -168 | -392 | -1.333 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 704 | -2375 | 4.373 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 783 | -213 | 1.272 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -165 | -615 | -2.725 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 267 | -70 | 1.261 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 162 | -33 | 1.206 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 622 | -125 | 1.201 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 446 | -161 | 1.360 |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 311 | 121 | 0.610 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -134 | -536 | -2.992 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 357 | 150 | 0.579 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 345 | -73 | 1.213 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 220 | -45 | 1.202 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 191 | 82 | 0.571 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 538 | 258 | 0.521 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 148 | -49 | 1.328 | |
C3 | carbon trimer | 3 | Πu | 63 | 183 | 120 | 0.346 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 565 | 284 | 0.497 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1663 | -520 | 1.312 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2301 | 700 | 0.696 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 636 | 396 | 0.378 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 819 | -217 | 1.265 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 486 | -114 | 1.235 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1117 | -292 | 1.261 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 5004 | 4156 | 0.170 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 493 | 185 | 0.624 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 299 | -193 | 1.647 | |
H2OH2O | water dimer | 7 | A' | 143 | 215 | 72 | 0.664 | |
H2OH2O | water dimer | 11 | A" | 108 | 169 | 61 | 0.641 | |
H2OH2O | water dimer | 12 | A" | 88 | 67 | -21 | 1.317 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 407 | -133 | 1.328 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 363 | -126 | 1.348 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3132 | 924 | 0.705 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2260 | 639 | 0.717 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 347 | -143 | 1.411 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 541 | -252 | 1.466 | |
ONNO | NO dimer | 2 | A1 | 239 | 365 | 126 | 0.656 | |
ONNO | NO dimer | 3 | A1 | 135 | 321 | 186 | 0.420 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 255 | 138 | 0.459 |
ONNO | NO dimer | 6 | B2 | 429 | 683 | 253 | 0.629 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 68 | -144 | 3.121 |