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/CEP-121G*
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 351 | 151 | 0.570 |
C2H2+ | acetylene cation | 4 | Πg | 572 | 832 | 260 | 0.688 | |
CH3CHO+ | acetaldehyde cation | 15 | A" | 145 | 91 | -54 | 1.585 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 139 | -33 | 1.240 | |
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 39 | A" | 190 | 144 | -46 | 1.319 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 101 | -21 | 1.205 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 427 | -1015 | 3.375 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 849 | -302 | 1.356 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3116 | 2845 | 0.087 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 324 | -69 | 1.212 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 27 | -33 | 2.212 | |
CH3CH2CHO | Propanal | 24 | torsion | A" | 135 | 106 | -29 | 1.273 |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 55 | -20 | 1.360 |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 201 | -42 | 1.209 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1046 | -345 | 1.330 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1283 | 393 | 0.694 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 173 | 112 | 0.352 | |
CH3F | Methyl fluoride | 5 | E | 1467 | 3141 | 1674 | 0.467 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 782 | -214 | 1.273 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 116 | -334 | 3.867 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 278 | -72 | 1.260 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 616 | -131 | 1.213 | |
C2H5 | Ethyl radical | 9 | A' | 528 | 431 | -97 | 1.226 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 301 | 111 | 0.632 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -70 | -472 | -5.720 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 332 | -86 | 1.260 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 769 | -335 | 1.436 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 242 | 133 | 0.450 | |
C3 | carbon trimer | 3 | Πu | 63 | 302 | 238 | 0.210 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 553 | 230 | 0.584 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 250 | 90 | 0.640 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 631 | 350 | 0.446 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1636 | -547 | 1.334 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2263 | 662 | 0.707 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 620 | 380 | 0.387 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 804 | -232 | 1.288 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 495 | -105 | 1.213 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1095 | -314 | 1.287 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 495 | 187 | 0.622 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 304 | -188 | 1.619 | |
H2OH2O | water dimer | 12 | A" | 88 | -61 | -149 | -1.444 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 405 | -135 | 1.333 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 407 | -82 | 1.201 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3093 | 885 | 0.714 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2298 | 677 | 0.705 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 348 | -142 | 1.410 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 505 | -287 | 1.569 | |
ONNO | NO dimer | 2 | A1 | 239 | 416 | 177 | 0.575 | |
ONNO | NO dimer | 3 | A1 | 135 | 350 | 215 | 0.384 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 196 | 79 | 0.598 |
ONNO | NO dimer | 6 | B2 | 429 | 768 | 339 | 0.559 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 153 | 53 | 0.655 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 582 | 176 | 0.697 |