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
wB97X-D/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 | 337 | 137 | 0.593 |
CH3CHO+ | acetaldehyde cation | 15 | A" | 145 | 66 | -79 | 2.187 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 124 | -48 | 1.385 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 435 | -1007 | 3.318 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 855 | -296 | 1.346 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3140 | 2869 | 0.086 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 24 | -36 | 2.537 | |
CH3CH2CHO | Propanal | 24 | torsion | A" | 135 | 112 | -23 | 1.206 |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 59 | -16 | 1.272 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1058 | -333 | 1.314 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1291 | 401 | 0.690 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 115 | 54 | 0.532 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 712 | -2367 | 4.325 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 787 | -209 | 1.266 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 24 | -426 | 18.741 | |
LiOH | lithium hydroxide | 1 | Σ | 3688 | 4095 | 408 | 0.900 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 620 | -127 | 1.205 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 473 | -133 | 1.282 |
HOCO | Hydrocarboxyl radical | 1 | A' | 3316 | 3725 | 409 | 0.890 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 311 | 121 | 0.611 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 90 | -312 | 4.468 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 354 | 147 | 0.585 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 808 | -296 | 1.366 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 182 | 73 | 0.600 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 438 | 158 | 0.639 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 140 | -57 | 1.405 | |
C3 | carbon trimer | 3 | Πu | 63 | 163 | 99 | 0.390 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 617 | 336 | 0.456 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1603 | -580 | 1.362 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2218 | 617 | 0.722 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 779 | -175 | 1.225 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 626 | 386 | 0.383 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 821 | -215 | 1.261 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1102 | -307 | 1.278 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 519 | 211 | 0.593 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 312 | -180 | 1.575 | |
H2OH2O | water dimer | 6 | A' | 311 | 452 | 141 | 0.688 | |
H2OH2O | water dimer | 7 | A' | 143 | 223 | 80 | 0.640 | |
H2OH2O | water dimer | 11 | A" | 108 | 165 | 57 | 0.656 | |
H2OH2O | water dimer | 12 | A" | 88 | -25 | -113 | -3.570 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 410 | -130 | 1.317 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 164 | -325 | 2.981 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3110 | 902 | 0.710 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2366 | 745 | 0.685 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 349 | -141 | 1.403 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 519 | -273 | 1.526 | |
ONNO | NO dimer | 2 | A1 | 239 | 414 | 174 | 0.578 | |
ONNO | NO dimer | 3 | A1 | 135 | 374 | 240 | 0.359 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 231 | 114 | 0.507 |
ONNO | NO dimer | 6 | B2 | 429 | 773 | 344 | 0.555 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 87 | -125 | 2.448 |