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
B3PW91/aug-cc-pVDZ
Calculated values were scaled by 0.9646.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 180 | 67 | 0.629 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 187 | -53 | 1.286 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 101 | -36 | 1.358 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 203 | -56 | 1.274 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 64 | -29 | 1.455 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 296 | 96 | 0.676 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 189 | -73 | 1.384 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 122 | -50 | 1.407 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 29 | -81 | 3.731 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 409 | -1033 | 3.526 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 817 | -334 | 1.410 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3006 | 2735 | 0.090 | |
C5H12 | Pentane | 23 | A2 | 131 | 104 | -27 | 1.256 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 31 | -29 | 1.935 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 131 | -123 | 1.938 |
C4H2 | Diacetylene | 7 | Πg | 482 | 177 | -305 | 2.723 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 999 | -392 | 1.392 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 304 | 101 | 0.668 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3466 | 866 | 0.750 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 255 | -73 | 1.284 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 654 | -161 | 1.247 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 67 | -95 | 2.428 | |
CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 295 | -76 | 1.257 | |
C3H6O | Oxetane | 18 | B1 | 90 | 44 | -46 | 2.034 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -38 | -99 | -1.587 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 114 | -110 | 1.964 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 660 | -2419 | 4.663 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 286 | 149 | 0.479 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 737 | -259 | 1.352 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 295 | -155 | 1.526 | |
C4N2 | 2-Butynedinitrile | 7 | Πg | 263 | 198 | -65 | 1.330 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 130 | -170 | 2.305 |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 261 | -89 | 1.343 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 590 | -157 | 1.265 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 197 | -175 | 1.888 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 390 | 156 | 0.600 |
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 | 169 | -95 | 1.559 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 103 | -255 | 3.462 |
H2CCCCH2 | Butatriene | 10 | B2g | 544 | 429 | -115 | 1.268 | |
H2CCCCH2 | Butatriene | 16 | B3g | 330 | 151 | -179 | 2.184 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 291 | 101 | 0.652 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 271 | -89 | 1.328 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 205 | -197 | 1.965 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 325 | -80 | 1.248 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 80 | -20 | 1.252 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 331 | -87 | 1.264 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 809 | -294 | 1.364 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -51 | -248 | -3.834 | |
C3 | carbon trimer | 3 | Πu | 63 | -119 | -182 | -0.533 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 195 | -128 | 1.661 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 579 | 298 | 0.485 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 619 | -190 | 1.307 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 94 | -107 | 2.138 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 358 | -89 | 1.248 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 599 | 359 | 0.401 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 768 | -268 | 1.349 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 464 | -136 | 1.293 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1016 | -393 | 1.387 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 473 | 165 | 0.652 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 283 | -209 | 1.739 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 84 | 36 | 0.571 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 389 | -151 | 1.388 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 304 | -185 | 1.610 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2972 | 764 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2225 | 604 | 0.728 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 333 | -157 | 1.471 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 493 | -299 | 1.608 | |
ONNO | NO dimer | 1 | A1 | 1868 | 401 | -1467 | 4.658 | |
ONNO | NO dimer | 5 | B2 | 1789 | 712 | -1077 | 2.512 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 58 | -42 | 1.722 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 168 | -44 | 1.265 |