Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
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/6-311G**
Calculated values were scaled by 0.9565.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 164 | 51 | 0.688 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 70 | -67 | 1.959 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | -88 | -181 | -1.060 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 317 | 117 | 0.631 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 208 | -54 | 1.260 | |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | torsion | A2 | 214 | 309 | 95 | 0.693 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -427 | -512 | -0.197 |
CH3CHO+ | acetaldehyde cation | 15 | A" | 145 | 91 | -54 | 1.595 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 478 | -226 | 1.473 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 116 | -169 | 2.451 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 701 | -195 | 1.278 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 582 | -156 | 1.269 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 114 | -58 | 1.504 | |
CH3CH(CH3)CH3 | Isobutane | 24 | E | 280 | 223 | -57 | 1.256 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 220 | -56 | 1.257 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 27 | -48 | 2.730 | |
CH3COCH2CH3 | 2-Butanone | 32 | torsion | A" | 106 | 20 | -86 | 5.271 |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -117 | -204 | -0.743 |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 104 | -32 | 1.305 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | -107 | -217 | -1.026 |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 96 | -26 | 1.270 | |
CH3CH2CH2Br | n-propyl bromide | 27 | torsion | A" | 133 | 100 | -33 | 1.334 |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 114 | -74 | 1.654 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 50 | 23 | 0.536 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 149 | 90 | 0.395 | |
C5H12 | Pentane | 23 | A2 | 131 | 87 | -44 | 1.502 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 132 | -61 | 1.466 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 26 | -34 | 2.270 | |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 227 | -61 | 1.270 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 156 | -98 | 1.633 |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 59 | -16 | 1.280 |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 190 | -53 | 1.281 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | -58 | -106 | -0.827 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | -34 | -274 | -7.006 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1005 | -386 | 1.384 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 331 | 128 | 0.614 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3476 | 876 | 0.748 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 66 | -96 | 2.470 | |
C3H6O | Oxetane | 18 | B1 | 90 | 33 | -57 | 2.747 | |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 190 | -58 | 1.308 | |
CH3COF | Acetyl fluoride | 15 | torsion | A" | 123 | 41 | -82 | 2.998 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 668 | -2411 | 4.610 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 277 | 140 | 0.495 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 69 | -33 | 1.482 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 69 | -33 | 1.482 |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 89 | -242 | 3.705 |
C6H6 | Benzvalene | 10 | A1 | 996 | 741 | -255 | 1.344 | |
C6H10 | 2-Hexyne | 41 | A" | 88 | 46 | -42 | 1.904 | |
C5H8O | Methyl cyclopropyl ketone | 35 | A" | 125 | 72 | -53 | 1.740 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 141 | -309 | 3.189 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 218 | -82 | 1.375 |
ZnO | zinc monoxide | 1 | Σ | 720 | 537 | -183 | 1.341 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 273 | -77 | 1.283 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 587 | -160 | 1.272 | |
C2H+ | Ethynyl cation | 3 | Π | 550 | 919 | 370 | 0.598 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 121 | -49 | 1.408 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 480 | -127 | 1.265 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 423 | 189 | 0.553 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 862 | -274 | 1.318 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 129 | -135 | 2.050 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 77 | -281 | 4.633 |
HCCN | cyanomethylene | 5 | Π | 129 | -254 | -382 | -0.508 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 298 | 108 | 0.637 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 280 | -80 | 1.285 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 137 | -265 | 2.933 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 623 | -1168 | 2.877 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 30 | -42 | 2.418 | |
ZnF | Zinc monofluoride | 1 | Σ | 616 | 442 | -174 | 1.392 | |
ZnCl | Zinc monochloride | 1 | Σ | 388 | 268 | -119 | 1.445 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 333 | -85 | 1.257 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 770 | -333 | 1.433 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 142 | 79 | 0.444 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 412 | 132 | 0.679 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 120 | -76 | 1.630 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 576 | 295 | 0.488 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 745 | -209 | 1.281 | |
Br3- | tribromide anion | 2 | Σu | 214 | 145 | -69 | 1.474 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 632 | -177 | 1.280 | |
FOO | Dioxygen monofluoride radical | 2 | A' | 579 | 351 | -228 | 1.651 | |
FOO | Dioxygen monofluoride radical | 3 | A' | 376 | 189 | -187 | 1.989 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 239 | -175 | 1.733 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 129 | -73 | 1.564 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 190 | -137 | 1.722 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 585 | 345 | 0.410 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 782 | -254 | 1.325 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 476 | -124 | 1.262 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1035 | -374 | 1.361 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 476 | 168 | 0.647 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 299 | -193 | 1.644 | |
H2OH2O | water dimer | 11 | A" | 108 | 160 | 52 | 0.675 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 267 | -109 | 1.407 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 395 | -145 | 1.366 | |
ZnCH3 | Zinc monomethyl | 3 | A1 | 445 | 350 | -95 | 1.272 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 576 | 261 | 0.547 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 215 | -274 | 2.271 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2949 | 741 | 0.749 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2258 | 637 | 0.718 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 337 | -153 | 1.453 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 502 | -290 | 1.578 |