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
mPW1PW91/6-311G*
Calculated values were scaled by 0.9544.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 176 | 63 | 0.644 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 186 | -54 | 1.292 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 99 | -38 | 1.380 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 199 | -60 | 1.302 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 69 | -24 | 1.349 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 341 | 141 | 0.586 |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | torsion | A2 | 214 | 311 | 97 | 0.688 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -405 | -489 | -0.207 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 473 | -231 | 1.488 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 113 | -172 | 2.514 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 702 | -194 | 1.276 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 563 | -175 | 1.312 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 212 | -77 | 1.363 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 120 | -52 | 1.432 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 214 | -62 | 1.292 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 36 | -74 | 3.029 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 408 | -1034 | 3.531 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 817 | -334 | 1.409 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2982 | 2711 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 113 | -75 | 1.666 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 52 | 25 | 0.518 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 168 | 109 | 0.352 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 27 | -33 | 2.225 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 147 | -107 | 1.729 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 101 | -139 | 2.373 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1011 | -380 | 1.375 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 306 | 103 | 0.663 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3479 | 879 | 0.747 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 259 | -69 | 1.267 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 70 | -92 | 2.305 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 660 | -2419 | 4.663 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 287 | 150 | 0.477 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 202 | -57 | 1.279 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 739 | -257 | 1.348 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -16 | -466 | -28.328 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 94 | -206 | 3.191 |
ZnO | zinc monoxide | 1 | Σ | 720 | 568 | -152 | 1.267 | |
ZnS | Zinc sulfide | 1 | Σ | 455 | 354 | -101 | 1.284 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 271 | -79 | 1.291 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 207 | 63 | 0.695 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 344 | -112 | 1.327 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 135 | -36 | 1.269 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 588 | -159 | 1.270 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 445 | -162 | 1.364 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 437 | 203 | 0.536 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 865 | -271 | 1.314 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 145 | -119 | 1.815 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 98 | -260 | 3.660 |
HCCN | cyanomethylene | 5 | Π | 129 | -279 | -407 | -0.463 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 298 | 108 | 0.637 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 279 | -81 | 1.289 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 45 | -357 | 8.876 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 632 | -1158 | 2.831 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 27 | -45 | 2.698 | |
CaF2 | Calcium difluoride | 2 | A1 | 120 | 75 | -45 | 1.598 | |
ZnF | Zinc monofluoride | 1 | Σ | 616 | 467 | -149 | 1.320 | |
ZnCl | Zinc monochloride | 1 | Σ | 388 | 270 | -118 | 1.436 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 325 | -93 | 1.287 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 794 | -310 | 1.390 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 144 | 81 | 0.438 |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 150 | -47 | 1.311 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 567 | 286 | 0.495 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 508 | 154 | 0.697 | |
TiO2 | Titanium dioxide | 1 | A1 | 959 | 368 | -591 | 2.608 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1552 | -631 | 1.407 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2147 | 546 | 0.746 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 686 | -269 | 1.392 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 627 | -183 | 1.291 | |
FOO | Dioxygen monofluoride radical | 2 | A' | 579 | 369 | -210 | 1.569 | |
FOO | Dioxygen monofluoride radical | 3 | A' | 376 | 213 | -163 | 1.763 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 269 | -145 | 1.538 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 125 | -77 | 1.616 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 647 | -180 | 1.279 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 562 | -223 | 1.396 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 200 | -359 | 2.798 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 395 | -267 | 1.676 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 337 | 101 | 0.700 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 248 | -79 | 1.320 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 593 | 353 | 0.405 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 773 | -263 | 1.341 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 470 | -130 | 1.278 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1033 | -376 | 1.364 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 468 | 160 | 0.658 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 293 | -199 | 1.678 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 259 | -116 | 1.447 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 84 | 36 | 0.568 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 395 | -145 | 1.366 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 597 | 282 | 0.527 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 214 | -275 | 2.285 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2958 | 750 | 0.746 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2240 | 619 | 0.724 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 333 | -157 | 1.469 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 501 | -291 | 1.580 | |
ONNO | NO dimer | 1 | A1 | 1868 | 394 | -1474 | 4.744 | |
ONNO | NO dimer | 5 | B2 | 1789 | 715 | -1074 | 2.501 |