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/cc-pVTZ
Calculated values were scaled by 0.9666.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 182 | 69 | 0.622 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 187 | -53 | 1.284 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 101 | -36 | 1.355 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 75 | -18 | 1.246 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 290 | 90 | 0.690 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 199 | -63 | 1.315 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -483 | -567 | -0.174 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 204 | -85 | 1.417 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 118 | -54 | 1.453 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 128 | -38 | 1.301 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 217 | -59 | 1.269 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 44 | -66 | 2.521 |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 73 | -18 | 1.248 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 410 | -1032 | 3.518 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 811 | -340 | 1.420 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2920 | 1459 | 0.500 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2981 | 2710 | 0.091 | |
C3H6O | 2-Propen-1-ol | 23 | A | 277 | 218 | -59 | 1.272 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 111 | -77 | 1.688 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 53 | 26 | 0.510 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 167 | 108 | 0.352 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 36 | -24 | 1.688 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 130 | -124 | 1.959 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 112 | -128 | 2.142 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 991 | -400 | 1.403 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 300 | 97 | 0.677 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3467 | 867 | 0.750 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 261 | -67 | 1.257 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 650 | -165 | 1.254 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 63 | -99 | 2.592 | |
C3H6O | Oxetane | 18 | B1 | 90 | 58 | -32 | 1.547 | |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 199 | -49 | 1.248 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 664 | -2415 | 4.638 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 292 | 155 | 0.469 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 201 | -58 | 1.291 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 743 | -253 | 1.341 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 179 | -271 | 2.510 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 272 | -78 | 1.285 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 210 | 66 | 0.687 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 352 | -104 | 1.295 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 568 | -179 | 1.316 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 124 | -46 | 1.374 |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 139 | -35 | 1.255 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 407 | 173 | 0.575 |
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 | 150 | -114 | 1.763 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 101 | -257 | 3.551 |
HCCN | cyanomethylene | 5 | Π | 129 | -214 | -343 | -0.601 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 290 | 100 | 0.656 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 285 | -75 | 1.265 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 180 | -222 | 2.236 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 735 | -1056 | 2.436 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 23 | -49 | 3.156 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 782 | -322 | 1.411 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 137 | 74 | 0.459 |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 98 | -98 | 1.997 | |
C3 | carbon trimer | 3 | Πu | 63 | 101 | 38 | 0.626 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 570 | 289 | 0.493 | |
Br3- | tribromide anion | 2 | Σu | 214 | 171 | -43 | 1.248 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 630 | -179 | 1.284 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 309 | -105 | 1.339 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 114 | -88 | 1.770 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 653 | -174 | 1.266 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 541 | -244 | 1.450 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 207 | -352 | 2.696 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 406 | -256 | 1.632 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 349 | 113 | 0.677 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 254 | -73 | 1.290 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 605 | 365 | 0.397 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 786 | -250 | 1.319 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 459 | -141 | 1.307 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1049 | -360 | 1.343 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 465 | 157 | 0.662 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 288 | -204 | 1.711 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 255 | -120 | 1.469 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 390 | -150 | 1.383 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 315 | -174 | 1.554 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2962 | 754 | 0.746 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2227 | 606 | 0.728 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 340 | -150 | 1.440 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 491 | -301 | 1.612 | |
NSO | sulfinyl amidogen | 3 | A' | 300 | 762 | 462 | 0.393 |