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
B1B95/cc-pVTZ
Calculated values were scaled by 0.9571.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 174 | 61 | 0.648 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 180 | -60 | 1.332 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 101 | -36 | 1.355 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 99 | -27 | 1.277 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 161 | -98 | 1.605 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 290 | 90 | 0.691 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 201 | -61 | 1.306 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -497 | -582 | -0.169 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 208 | -81 | 1.388 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 117 | -55 | 1.464 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 130 | -36 | 1.281 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 210 | -66 | 1.315 | |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 99 | -37 | 1.375 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 47 | -63 | 2.341 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 400 | -1042 | 3.605 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 814 | -337 | 1.413 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2992 | 2721 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 111 | -77 | 1.691 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 50 | 23 | 0.535 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 172 | 113 | 0.343 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 40 | -20 | 1.507 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 147 | -107 | 1.729 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 100 | -140 | 2.390 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1009 | -382 | 1.378 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 295 | 92 | 0.688 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3466 | 866 | 0.750 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 251 | -77 | 1.307 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 68 | -94 | 2.389 | |
C3H6O | Oxetane | 18 | B1 | 90 | -24 | -113 | -3.812 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 45 | -16 | 1.347 | |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 197 | -51 | 1.256 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 663 | -2416 | 4.643 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 284 | 147 | 0.483 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 197 | -62 | 1.313 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 92 | -25 | 1.269 |
C6H6 | Benzvalene | 10 | A1 | 996 | 744 | -252 | 1.339 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 185 | -265 | 2.434 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 272 | -78 | 1.289 | |
CH3C(SCH3)HCH3 | Propane, 2-(methylthio)- | 37 | A | 215 | 170 | -45 | 1.262 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 207 | 63 | 0.695 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 347 | -109 | 1.314 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 585 | -162 | 1.276 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 482 | -125 | 1.259 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 414 | 180 | 0.565 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 863 | -273 | 1.316 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 147 | -117 | 1.802 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 98 | -260 | 3.652 |
HCCN | cyanomethylene | 5 | Π | 129 | -198 | -327 | -0.652 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 290 | 100 | 0.654 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 286 | -74 | 1.259 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 173 | -229 | 2.322 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 704 | -1087 | 2.544 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 26 | -46 | 2.774 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 789 | -314 | 1.398 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 143 | 80 | 0.441 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 406 | 126 | 0.689 | |
Li2O | dilithium oxide | 1 | Σg | 779 | -36042 | -36822 | -0.022 | |
Li2O | dilithium oxide | 3 | Πu | 112 | -210 | -321 | -0.533 | |
C3 | carbon trimer | 3 | Πu | 63 | 49 | -14 | 1.284 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 592 | 311 | 0.475 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1553 | -630 | 1.406 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2148 | 547 | 0.745 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 141 | -49 | 1.347 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 642 | -168 | 1.261 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 293 | -121 | 1.414 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 109 | -93 | 1.851 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 644 | -183 | 1.285 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 571 | -214 | 1.374 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 204 | -355 | 2.746 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 385 | -277 | 1.719 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 250 | -77 | 1.306 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 583 | 343 | 0.412 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 780 | -256 | 1.327 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 471 | -129 | 1.274 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1025 | -384 | 1.375 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 489 | 181 | 0.630 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 297 | -195 | 1.655 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 261 | -115 | 1.439 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 393 | -147 | 1.373 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 304 | -185 | 1.610 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2959 | 751 | 0.746 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2243 | 622 | 0.723 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 329 | -161 | 1.491 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 490 | -302 | 1.616 | |
ONNO | NO dimer | 2 | A1 | 239 | 395 | 155 | 0.606 | |
ONNO | NO dimer | 3 | A1 | 135 | 315 | 181 | 0.427 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 232 | 115 | 0.505 |
ONNO | NO dimer | 6 | B2 | 429 | 720 | 291 | 0.596 |