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
B3LYP/6-311+G(3df,2p)
Calculated values were scaled by 0.967.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 181 | 68 | 0.624 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 188 | -52 | 1.279 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 100 | -37 | 1.366 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 72 | -21 | 1.295 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 125 | -47 | 1.379 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 130 | -36 | 1.276 |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 73 | -18 | 1.243 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 410 | -1032 | 3.516 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 810 | -341 | 1.421 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2916 | 1455 | 0.501 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2978 | 2707 | 0.091 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 33 | -27 | 1.815 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 135 | -119 | 1.886 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 986 | -405 | 1.411 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 298 | 95 | 0.681 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3468 | 868 | 0.750 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 260 | -68 | 1.260 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 648 | -167 | 1.258 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 60 | -102 | 2.692 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 32 | -29 | 1.897 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 664 | -2415 | 4.639 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 743 | -253 | 1.340 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 302 | -148 | 1.493 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 210 | -90 | 1.430 |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 567 | -180 | 1.317 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 294 | -78 | 1.265 |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 133 | -41 | 1.306 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 396 | 162 | 0.591 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 866 | -270 | 1.312 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 148 | -116 | 1.779 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 101 | -257 | 3.559 |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 284 | -76 | 1.266 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 223 | -179 | 1.806 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 28 | -44 | 2.575 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 788 | -316 | 1.401 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 213 | -52 | 1.242 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 119 | -77 | 1.651 | |
C3 | carbon trimer | 3 | Πu | 63 | 95 | 32 | 0.665 | |
MgOH | magnesium hydroxide | 3 | torsion | Π | 188 | 117 | -71 | 1.609 |
S3 | Sulfur trimer | 2 | A1 | 281 | 575 | 294 | 0.488 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1562 | -621 | 1.397 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2162 | 561 | 0.741 | |
Br3- | tribromide anion | 2 | Σu | 214 | 169 | -45 | 1.267 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 616 | -193 | 1.314 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 316 | -98 | 1.311 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 109 | -93 | 1.853 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 606 | 366 | 0.396 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 786 | -250 | 1.318 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 459 | -141 | 1.307 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1049 | -360 | 1.343 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 467 | 159 | 0.659 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 290 | -202 | 1.697 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 394 | -146 | 1.371 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 299 | -190 | 1.636 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2961 | 753 | 0.746 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2224 | 603 | 0.729 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 343 | -147 | 1.428 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 492 | -300 | 1.610 | |
ONNO | NO dimer | 2 | A1 | 239 | 390 | 150 | 0.614 | |
ONNO | NO dimer | 3 | A1 | 135 | 289 | 154 | 0.466 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 229 | 112 | 0.510 |
ONNO | NO dimer | 6 | B2 | 429 | 699 | 270 | 0.614 |