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/TZVP
Calculated values were scaled by 0.9654.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 177 | 64 | 0.639 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 187 | -53 | 1.282 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 100 | -37 | 1.367 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 65 | -28 | 1.422 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 304 | 104 | 0.658 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 201 | -61 | 1.307 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -484 | -568 | -0.174 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 111 | -61 | 1.551 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 129 | -37 | 1.290 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 220 | -56 | 1.252 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -54 | -141 | -1.597 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 26 | -84 | 4.292 |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 53 | -13 | 1.245 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 98 | -24 | 1.251 | |
C6H4O2 | parabenzoquinone | 17 | B2g | 241 | -86 | -327 | -2.810 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 87 | -21 | 1.247 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 411 | -1031 | 3.509 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 811 | -340 | 1.420 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2982 | 2711 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 113 | -75 | 1.663 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 57 | 30 | 0.472 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 33 | -27 | 1.829 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 135 | -119 | 1.887 |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 520 | -199 | 1.383 | |
C6F6 | hexafluorobenzene | 8 | B2g | 205 | 151 | -54 | 1.358 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 105 | -135 | 2.277 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 983 | -408 | 1.415 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 301 | 98 | 0.675 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3459 | 859 | 0.752 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 262 | -66 | 1.251 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 643 | -172 | 1.267 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 57 | -105 | 2.822 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 985 | -243 | 1.247 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 666 | -2413 | 4.626 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 293 | 156 | 0.467 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 197 | -62 | 1.314 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 741 | -255 | 1.344 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 192 | -258 | 2.344 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 539 | -183 | 1.340 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 371 | 114 | 0.692 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 196 | -104 | 1.532 |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 260 | -90 | 1.345 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 210 | 66 | 0.686 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 351 | -105 | 1.301 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 571 | -176 | 1.307 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 136 | -34 | 1.249 |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 140 | -34 | 1.245 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 402 | 168 | 0.582 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 864 | -272 | 1.315 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 145 | -119 | 1.814 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 99 | -259 | 3.620 |
HCCN | cyanomethylene | 5 | Π | 129 | -222 | -350 | -0.582 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 290 | 100 | 0.655 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 282 | -78 | 1.275 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 181 | -221 | 2.218 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 178 | -55 | 1.311 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 749 | -1042 | 2.390 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 130 | -35 | 1.272 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 47 | -25 | 1.531 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 80 | -20 | 1.245 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 317 | -101 | 1.317 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 781 | -323 | 1.413 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 136 | 73 | 0.465 |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 305 | -82 | 1.270 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 87 | -25 | 1.284 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -84 | -280 | -2.348 | |
C3 | carbon trimer | 3 | Πu | 63 | 124 | 60 | 0.512 | |
Fe(CO)5 | Iron pentacarbonyl | 15 | E' | 74 | 51 | -23 | 1.445 | |
HSSSH | trisulfane | 5 | A' | 240 | 190 | -50 | 1.261 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 730 | -224 | 1.307 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 611 | -199 | 1.325 | |
FOO | Dioxygen monofluoride radical | 3 | A' | 376 | 171 | -205 | 2.203 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 274 | -140 | 1.510 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 110 | -92 | 1.836 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 654 | -173 | 1.264 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 540 | -245 | 1.455 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 209 | -350 | 2.678 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 405 | -257 | 1.634 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 347 | 111 | 0.680 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 257 | -70 | 1.271 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 604 | 364 | 0.397 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 781 | -255 | 1.326 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 459 | -141 | 1.306 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1051 | -358 | 1.341 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 345 | -113 | 1.328 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 458 | 150 | 0.673 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 283 | -209 | 1.740 | |
H2OH2O | water dimer | 8 | A' | 103 | 152 | 49 | 0.675 | |
H2OH2O | water dimer | 12 | A" | 88 | 127 | 39 | 0.695 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 240 | -135 | 1.563 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 1 | -47 | 39.795 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 389 | -151 | 1.387 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 573 | 258 | 0.550 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 103 | -386 | 4.756 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2960 | 752 | 0.746 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2229 | 608 | 0.727 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 343 | -147 | 1.430 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 496 | -297 | 1.599 | |
ONNO | NO dimer | 2 | A1 | 239 | 384 | 145 | 0.623 | |
ONNO | NO dimer | 3 | A1 | 135 | 275 | 141 | 0.489 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 226 | 109 | 0.517 |
ONNO | NO dimer | 6 | B2 | 429 | 686 | 257 | 0.626 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 212 | -58 | 1.276 |