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
wB97X-D/TZVP
Calculated values were scaled by 0.955.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 163 | 50 | 0.695 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 74 | -63 | 1.860 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | -104 | -197 | -0.897 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 308 | 108 | 0.650 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 205 | -57 | 1.275 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -439 | -523 | -0.191 |
CH3CHO+ | acetaldehyde cation | 15 | A" | 145 | 83 | -62 | 1.742 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 111 | -61 | 1.543 | |
CH3CH(CH3)CH3 | Isobutane | 24 | E | 280 | 222 | -58 | 1.261 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 31 | -44 | 2.410 | |
CH3COCH2CH3 | 2-Butanone | 32 | torsion | A" | 106 | -42 | -148 | -2.526 |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -131 | -218 | -0.662 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | -117 | -227 | -0.938 |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 96 | -26 | 1.275 | |
C6H4O2 | parabenzoquinone | 16 | B2g | 794 | 617 | -177 | 1.288 | |
C6H4O2 | parabenzoquinone | 17 | B2g | 241 | -210 | -451 | -1.150 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 82 | -26 | 1.319 | |
CH3CH2CH2Br | n-propyl bromide | 27 | torsion | A" | 133 | 97 | -36 | 1.372 |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 114 | -74 | 1.644 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 139 | 80 | 0.423 | |
C4H2O3 | Maleic Anhydride | 11 | A2 | 275 | 216 | -59 | 1.273 | |
C5H12 | Pentane | 23 | A2 | 131 | 85 | -46 | 1.550 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 125 | -68 | 1.545 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 30 | -30 | 2.009 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 155 | -99 | 1.639 |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 558 | -161 | 1.289 | |
C6F6 | hexafluorobenzene | 8 | B2g | 205 | 155 | -50 | 1.318 | |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 189 | -54 | 1.285 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | -60 | -108 | -0.799 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | -39 | -279 | -6.132 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 999 | -392 | 1.393 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 335 | 132 | 0.606 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3468 | 868 | 0.750 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 638 | -177 | 1.278 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 53 | -109 | 3.046 | |
C3H6O | Oxetane | 18 | B1 | 90 | -20 | -110 | -4.393 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 48 | -13 | 1.277 | |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 189 | -59 | 1.312 | |
CH3COF | Acetyl fluoride | 15 | torsion | A" | 123 | -48 | -171 | -2.574 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 672 | -2407 | 4.583 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 278 | 141 | 0.494 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 72 | -30 | 1.417 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 72 | -30 | 1.417 |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 93 | -238 | 3.544 |
C6H6 | Benzvalene | 10 | A1 | 996 | 744 | -252 | 1.338 | |
C6H10 | 2-Hexyne | 41 | A" | 88 | 41 | -47 | 2.155 | |
C5H8O | Methyl cyclopropyl ketone | 35 | A" | 125 | 53 | -72 | 2.372 | |
C5H8O | Methyl cyclopropyl ketone | 36 | A" | 61 | 41 | -20 | 1.501 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 214 | -236 | 2.103 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 543 | -179 | 1.330 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 264 | -86 | 1.324 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 586 | -161 | 1.275 | |
C2H+ | Ethynyl cation | 3 | Π | 550 | 919 | 370 | 0.598 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 121 | -49 | 1.403 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 404 | 170 | 0.579 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 861 | -275 | 1.319 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 123 | -141 | 2.144 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 73 | -285 | 4.892 |
HCCN | cyanomethylene | 5 | Π | 129 | -299 | -428 | -0.431 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.650 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 281 | -79 | 1.282 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 169 | -233 | 2.376 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 185 | -48 | 1.258 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 686 | -1105 | 2.611 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 48 | -24 | 1.504 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 755 | -349 | 1.462 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 132 | 69 | 0.479 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 410 | 130 | 0.684 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 51 | -145 | 3.842 | |
C3 | carbon trimer | 3 | Πu | 63 | 100 | 37 | 0.634 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 588 | 307 | 0.478 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1527 | -656 | 1.430 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2113 | 512 | 0.758 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 730 | -224 | 1.307 | |
Br3- | tribromide anion | 2 | Σu | 214 | 145 | -69 | 1.472 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 624 | -185 | 1.296 | |
FOO | Dioxygen monofluoride radical | 2 | A' | 579 | 407 | -172 | 1.423 | |
FOO | Dioxygen monofluoride radical | 3 | A' | 376 | 218 | -158 | 1.728 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 204 | -210 | 2.030 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 89 | -112 | 2.260 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 213 | -114 | 1.539 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 586 | 346 | 0.409 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 782 | -254 | 1.324 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1039 | -370 | 1.356 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 486 | 178 | 0.634 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 297 | -195 | 1.655 | |
H2OH2O | water dimer | 8 | A' | 103 | 159 | 56 | 0.650 | |
H2OH2O | water dimer | 12 | A" | 88 | 139 | 51 | 0.633 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 260 | -115 | 1.441 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 394 | -146 | 1.369 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 568 | 253 | 0.555 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 108 | -381 | 4.515 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2952 | 744 | 0.748 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2257 | 636 | 0.718 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 341 | -149 | 1.437 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 499 | -294 | 1.588 |