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 0.9567.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 175 | 62 | 0.645 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 184 | -56 | 1.301 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 96 | -41 | 1.426 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 196 | -63 | 1.322 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 72 | -21 | 1.285 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 318 | 118 | 0.630 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 207 | -55 | 1.267 | |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | torsion | A2 | 214 | 308 | 94 | 0.696 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -441 | -525 | -0.191 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 474 | -230 | 1.485 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 114 | -171 | 2.509 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 698 | -198 | 1.285 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 563 | -175 | 1.310 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 225 | -64 | 1.285 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 116 | -56 | 1.480 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 214 | -62 | 1.289 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 30 | -80 | 3.669 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 407 | -1035 | 3.541 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 816 | -335 | 1.411 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2989 | 2718 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 114 | -75 | 1.657 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 53 | 26 | 0.509 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 169 | 110 | 0.349 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 27 | -33 | 2.220 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 146 | -108 | 1.738 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 91 | -149 | 2.639 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1011 | -380 | 1.376 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 301 | 98 | 0.676 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3474 | 874 | 0.748 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 259 | -69 | 1.265 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 69 | -93 | 2.333 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 663 | -2415 | 4.640 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 286 | 149 | 0.479 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 199 | -60 | 1.299 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 741 | -255 | 1.344 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 160 | -290 | 2.807 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 135 | -165 | 2.221 |
ZnO | zinc monoxide | 1 | Σ | 720 | 570 | -150 | 1.264 | |
ZnS | Zinc sulfide | 1 | Σ | 455 | 355 | -100 | 1.281 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 272 | -78 | 1.287 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 207 | 63 | 0.694 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 346 | -110 | 1.319 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 590 | -157 | 1.267 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 475 | -131 | 1.276 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 414 | 180 | 0.566 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 863 | -273 | 1.317 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 146 | -118 | 1.810 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 97 | -261 | 3.699 |
HCCN | cyanomethylene | 5 | Π | 129 | -227 | -356 | -0.568 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 299 | 109 | 0.636 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 282 | -78 | 1.276 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 163 | -239 | 2.468 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 634 | -1157 | 2.825 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 27 | -45 | 2.691 | |
CaF2 | Calcium difluoride | 2 | A1 | 120 | 75 | -45 | 1.594 | |
ZnF | Zinc monofluoride | 1 | Σ | 616 | 468 | -148 | 1.317 | |
ZnCl | Zinc monochloride | 1 | Σ | 388 | 271 | -117 | 1.432 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 326 | -92 | 1.284 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 796 | -308 | 1.386 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 144 | 81 | 0.437 |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 150 | -46 | 1.308 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 569 | 288 | 0.494 | |
TiO2 | Titanium dioxide | 1 | A1 | 959 | 369 | -590 | 2.602 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1558 | -625 | 1.401 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2156 | 555 | 0.743 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 759 | -195 | 1.257 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 628 | -181 | 1.288 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 267 | -147 | 1.550 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 124 | -78 | 1.628 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 643 | -184 | 1.285 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 562 | -223 | 1.397 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 198 | -361 | 2.826 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 397 | -265 | 1.669 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 248 | -79 | 1.317 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 595 | 355 | 0.404 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 773 | -263 | 1.340 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 467 | -133 | 1.284 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1024 | -385 | 1.376 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 469 | 161 | 0.656 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 294 | -198 | 1.674 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 251 | -124 | 1.496 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 84 | 36 | 0.569 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 396 | -144 | 1.364 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 584 | 269 | 0.540 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 194 | -295 | 2.514 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2957 | 749 | 0.747 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2244 | 623 | 0.722 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 332 | -158 | 1.475 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 503 | -290 | 1.577 | |
ONNO | NO dimer | 1 | A1 | 1868 | 395 | -1473 | 4.732 | |
ONNO | NO dimer | 5 | B2 | 1789 | 717 | -1072 | 2.495 |