![]() |
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
wB97X-D/6-31G(2df,p)
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 323 | 123 | 0.619 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 214 | -48 | 1.224 | |
CH3CHO+ | acetaldehyde cation | 15 | A" | 145 | 91 | -54 | 1.599 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 132 | -40 | 1.300 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 432 | -1010 | 3.338 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 852 | -299 | 1.352 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3129 | 2858 | 0.087 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 31 | -29 | 1.960 | |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 196 | -47 | 1.242 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1055 | -336 | 1.318 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1287 | 397 | 0.691 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 712 | -2367 | 4.324 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 785 | -211 | 1.269 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 40 | -410 | 11.259 | |
LiOH | lithium hydroxide | 1 | Σ | 3688 | 4094 | 406 | 0.901 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 283 | -67 | 1.236 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 608 | -139 | 1.228 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 476 | -131 | 1.274 |
HOCO | Hydrocarboxyl radical | 1 | A' | 3316 | 3718 | 402 | 0.892 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 305 | 115 | 0.624 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 87 | -315 | 4.616 | |
GaF3 | Gallium trifluoride | 4 | E' | 192 | 120 | -72 | 1.603 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 301 | 94 | 0.687 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 793 | -310 | 1.391 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 466 | 186 | 0.601 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 174 | 62 | 0.642 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 157 | -39 | 1.249 | |
C3 | carbon trimer | 3 | Πu | 63 | 146 | 83 | 0.434 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 631 | 350 | 0.445 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1602 | -581 | 1.363 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2216 | 615 | 0.722 | |
Br3- | tribromide anion | 2 | Σu | 214 | 160 | -54 | 1.337 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 613 | 373 | 0.391 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 822 | -214 | 1.261 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 498 | -102 | 1.204 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1089 | -320 | 1.294 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 518 | 210 | 0.594 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 313 | -179 | 1.571 | |
H2OH2O | water dimer | 7 | A' | 143 | 221 | 78 | 0.646 | |
H2OH2O | water dimer | 8 | A' | 103 | 151 | 48 | 0.682 | |
H2OH2O | water dimer | 11 | A" | 108 | 160 | 52 | 0.674 | |
H2OH2O | water dimer | 12 | A" | 88 | -45 | -133 | -1.961 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 411 | -129 | 1.315 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 329 | -160 | 1.487 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3097 | 889 | 0.713 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2360 | 739 | 0.687 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 346 | -144 | 1.415 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 511 | -281 | 1.549 | |
ONNO | NO dimer | 2 | A1 | 239 | 423 | 183 | 0.566 | |
ONNO | NO dimer | 3 | A1 | 135 | 372 | 238 | 0.361 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 234 | 117 | 0.501 |
ONNO | NO dimer | 6 | B2 | 429 | 780 | 351 | 0.550 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 149 | -63 | 1.421 |