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
B3PW91/TZVP
Calculated values were scaled by 0.9643.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 309 | 109 | 0.647 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 204 | -58 | 1.282 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 114 | -58 | 1.515 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 98 | -24 | 1.250 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 409 | -1033 | 3.524 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 816 | -335 | 1.411 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2997 | 2726 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 114 | -74 | 1.656 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 33 | -27 | 1.839 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1002 | -389 | 1.388 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 667 | -2412 | 4.616 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 197 | -62 | 1.312 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 745 | -251 | 1.338 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 216 | -234 | 2.079 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 549 | -173 | 1.315 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 263 | -87 | 1.332 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 207 | 63 | 0.695 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 348 | -108 | 1.310 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 584 | -163 | 1.280 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 395 | 161 | 0.592 |
HCCN | cyanomethylene | 5 | Π | 129 | -263 | -392 | -0.490 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 293 | 103 | 0.648 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 205 | -197 | 1.961 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 759 | -1032 | 2.360 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 48 | -24 | 1.502 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 331 | -87 | 1.264 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 800 | -304 | 1.380 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 88 | -23 | 1.264 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 113 | -84 | 1.745 | |
C3 | carbon trimer | 3 | Πu | 63 | 100 | 36 | 0.636 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 573 | 292 | 0.490 | |
TiO2 | Titanium dioxide | 1 | A1 | 959 | 335 | -624 | 2.859 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1555 | -628 | 1.404 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2151 | 550 | 0.744 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 739 | -215 | 1.291 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 620 | -189 | 1.306 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 648 | -179 | 1.276 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 563 | -222 | 1.393 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 200 | -359 | 2.791 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 403 | -259 | 1.643 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 343 | 107 | 0.688 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 600 | 360 | 0.400 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 777 | -259 | 1.333 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 471 | -129 | 1.275 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1033 | -376 | 1.364 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 354 | -105 | 1.297 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 474 | 166 | 0.650 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 290 | -202 | 1.694 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 245 | -130 | 1.530 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 395 | -145 | 1.368 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 54 | -435 | 9.012 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2963 | 755 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2239 | 618 | 0.724 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 337 | -153 | 1.456 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 501 | -291 | 1.582 | |
ONNO | NO dimer | 1 | A1 | 1868 | 394 | -1474 | 4.737 | |
ONNO | NO dimer | 5 | B2 | 1789 | 704 | -1085 | 2.542 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 213 | -57 | 1.268 |