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
B2PLYP/cc-pVTZ
Calculated values were scaled by 0.9594.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 176 | 63 | 0.642 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 186 | -54 | 1.291 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 98 | -39 | 1.397 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 155 | -104 | 1.673 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 296 | 96 | 0.676 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 200 | -62 | 1.307 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -378 | -462 | -0.222 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 154 | -135 | 1.880 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 128 | -44 | 1.349 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 131 | -35 | 1.263 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 217 | -59 | 1.269 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -23 | -110 | -3.837 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 44 | -66 | 2.523 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 409 | -1033 | 3.526 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 814 | -337 | 1.413 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2990 | 2719 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 110 | -78 | 1.709 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 165 | 106 | 0.358 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 37 | -23 | 1.635 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 147 | -107 | 1.733 |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 585 | 177 | 0.698 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 112 | -128 | 2.134 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 999 | -392 | 1.393 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3464 | 864 | 0.751 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 260 | -68 | 1.264 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 647 | -168 | 1.260 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 61 | -101 | 2.676 | |
C3H6O | Oxetane | 18 | B1 | 90 | 19 | -70 | 4.620 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -152 | -377 | -1.470 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 665 | -2414 | 4.630 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 291 | 154 | 0.471 | |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 100 | -231 | 3.306 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 200 | -59 | 1.294 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 740 | -256 | 1.346 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 167 | -283 | 2.697 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 276 | -74 | 1.266 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 584 | -163 | 1.280 | |
C2H+ | Ethynyl cation | 3 | Π | 550 | 821 | 272 | 0.669 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 126 | -44 | 1.349 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 414 | 180 | 0.565 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 864 | -272 | 1.316 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 146 | -118 | 1.807 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 99 | -259 | 3.624 |
HCCN | cyanomethylene | 5 | Π | 129 | -309 | -438 | -0.417 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.651 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 280 | -80 | 1.287 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 133 | -269 | 3.020 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 181 | -52 | 1.288 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1112 | -679 | 1.611 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 30 | -42 | 2.413 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 211 | -54 | 1.253 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 144 | 81 | 0.438 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 503 | 223 | 0.557 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 145 | -52 | 1.356 | |
C3 | carbon trimer | 3 | Πu | 63 | 133 | 69 | 0.477 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1572 | -611 | 1.389 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2175 | 574 | 0.736 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 639 | -170 | 1.266 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 738 | 325 | 0.560 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 430 | 229 | 0.468 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 656 | -171 | 1.261 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 549 | -236 | 1.429 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 209 | -350 | 2.674 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 404 | -258 | 1.640 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 349 | 113 | 0.677 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 599 | 359 | 0.401 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 783 | -253 | 1.323 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 462 | -138 | 1.300 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1047 | -362 | 1.346 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 472 | 164 | 0.653 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 288 | -204 | 1.707 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 35 | -13 | 1.375 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 392 | -148 | 1.378 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 582 | 267 | 0.541 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2970 | 762 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2154 | 533 | 0.752 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 336 | -154 | 1.458 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 511 | -281 | 1.551 | |
ONNO | NO dimer | 2 | A1 | 239 | 354 | 115 | 0.676 | |
ONNO | NO dimer | 3 | A1 | 135 | 296 | 161 | 0.455 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 243 | 126 | 0.481 |
ONNO | NO dimer | 6 | B2 | 429 | 662 | 233 | 0.648 |