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/TZVP
Calculated values were scaled by 0.954.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 306 | 106 | 0.654 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 204 | -58 | 1.283 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 116 | -56 | 1.489 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 407 | -1035 | 3.541 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 813 | -338 | 1.415 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2982 | 2711 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 113 | -75 | 1.661 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 33 | -27 | 1.817 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1002 | -389 | 1.388 | |
C3H6O | Oxetane | 18 | B1 | 90 | 71 | -18 | 1.259 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 666 | -2413 | 4.626 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 195 | -64 | 1.327 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 742 | -254 | 1.342 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 220 | -230 | 2.049 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 545 | -177 | 1.325 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 263 | -87 | 1.333 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 207 | 63 | 0.695 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 346 | -110 | 1.317 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 587 | -160 | 1.273 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 393 | 159 | 0.595 |
HCCN | cyanomethylene | 5 | Π | 129 | -270 | -399 | -0.477 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.651 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 199 | -203 | 2.018 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 693 | -1098 | 2.584 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 48 | -24 | 1.511 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 782 | -322 | 1.411 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 97 | -100 | 2.031 | |
C3 | carbon trimer | 3 | Πu | 63 | 100 | 37 | 0.634 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 578 | 297 | 0.486 | |
TiO2 | Titanium dioxide | 1 | A1 | 959 | 333 | -626 | 2.877 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1546 | -637 | 1.412 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2140 | 539 | 0.748 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 735 | -219 | 1.298 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 620 | -189 | 1.304 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 644 | -183 | 1.284 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 562 | -223 | 1.396 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 199 | -360 | 2.807 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 399 | -263 | 1.660 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 338 | 102 | 0.698 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 595 | 355 | 0.403 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 773 | -263 | 1.340 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 469 | -131 | 1.278 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1026 | -383 | 1.373 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 353 | -105 | 1.298 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 477 | 169 | 0.645 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 292 | -200 | 1.683 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 246 | -129 | 1.523 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 394 | -146 | 1.371 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | -6 | -495 | -77.554 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2950 | 742 | 0.749 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2239 | 618 | 0.724 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 335 | -155 | 1.462 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 498 | -294 | 1.590 | |
ONNO | NO dimer | 1 | A1 | 1868 | 398 | -1470 | 4.696 | |
ONNO | NO dimer | 5 | B2 | 1789 | 717 | -1072 | 2.494 |