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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
B3LYPultrafine/6-311G*
Calculated values were scaled by 0.9663.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 341 | 141 | 0.586 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 202 | -60 | 1.300 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 458 | -246 | 1.537 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 112 | -173 | 2.542 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 703 | -193 | 1.274 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 532 | -206 | 1.386 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 115 | -57 | 1.494 | |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 53 | -13 | 1.250 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 97 | -25 | 1.253 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 412 | -1030 | 3.504 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 815 | -336 | 1.413 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2921 | 1460 | 0.500 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2983 | 2712 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.682 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 32 | -28 | 1.873 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 997 | -394 | 1.395 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 165 | -59 | 1.361 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 660 | -2419 | 4.665 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 200 | -59 | 1.296 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 738 | -258 | 1.350 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -114 | -564 | -3.950 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 270 | -80 | 1.296 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 570 | -177 | 1.311 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 458 | -148 | 1.323 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 449 | 215 | 0.522 |
HCCN | cyanomethylene | 5 | Π | 129 | -235 | -364 | -0.548 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 296 | 106 | 0.642 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -70 | -472 | -5.768 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 22 | -50 | 3.311 | |
ZnF | Zinc monofluoride | 1 | Σ | 616 | 444 | -172 | 1.388 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 308 | -110 | 1.355 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 790 | -314 | 1.397 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 85 | -112 | 2.317 | |
C3 | carbon trimer | 3 | Πu | 63 | 104 | 41 | 0.608 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 544 | 263 | 0.517 | |
HSSSH | trisulfane | 5 | A' | 240 | 190 | -50 | 1.266 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 679 | -276 | 1.406 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 622 | -188 | 1.302 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 659 | -168 | 1.256 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 537 | -248 | 1.463 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 220 | -339 | 2.545 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 405 | -257 | 1.633 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 349 | 113 | 0.677 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 596 | 356 | 0.403 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 776 | -260 | 1.335 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 457 | -143 | 1.314 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1052 | -357 | 1.340 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 447 | 139 | 0.688 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 282 | -210 | 1.744 | |
H2OH2O | water dimer | 7 | A' | 143 | 219 | 76 | 0.653 | |
H2OH2O | water dimer | 11 | A" | 108 | 186 | 78 | 0.582 | |
H2OH2O | water dimer | 12 | A" | 88 | -21 | -109 | -4.213 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 390 | -150 | 1.383 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 249 | -240 | 1.961 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2965 | 757 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2231 | 610 | 0.726 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 340 | -150 | 1.442 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 499 | -294 | 1.589 | |
ONNO | NO dimer | 2 | A1 | 239 | 391 | 151 | 0.613 | |
ONNO | NO dimer | 3 | A1 | 135 | 295 | 161 | 0.455 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 240 | 123 | 0.487 |
ONNO | NO dimer | 6 | B2 | 429 | 689 | 260 | 0.623 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 314 | -92 | 1.293 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 188 | -82 | 1.439 |