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
HSEh1PBE/cc-pVTZ
Calculated values were scaled by 0.9611.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 179 | 66 | 0.632 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 186 | -54 | 1.289 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 103 | -34 | 1.334 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 166 | -92 | 1.556 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 292 | 92 | 0.685 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 202 | -60 | 1.299 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 211 | -78 | 1.369 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 122 | -50 | 1.407 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 132 | -34 | 1.260 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 217 | -59 | 1.272 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -30 | -117 | -2.915 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 43 | -67 | 2.568 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 409 | -1033 | 3.525 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 818 | -333 | 1.407 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2994 | 2723 | 0.091 | |
C3H6O | 2-Propen-1-ol | 23 | A | 277 | 222 | -55 | 1.249 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 113 | -76 | 1.671 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 49 | 22 | 0.551 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 174 | 115 | 0.339 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 37 | -23 | 1.600 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 140 | -114 | 1.814 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 106 | -134 | 2.267 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1013 | -378 | 1.373 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 303 | 100 | 0.670 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3477 | 877 | 0.748 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 259 | -69 | 1.266 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 66 | -96 | 2.467 | |
C3H6O | Oxetane | 18 | B1 | 90 | 28 | -62 | 3.178 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 665 | -2414 | 4.629 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 287 | 150 | 0.477 | |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 100 | -231 | 3.297 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 200 | -59 | 1.295 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 747 | -249 | 1.333 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 209 | -241 | 2.153 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 131 | -169 | 2.283 |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 275 | -75 | 1.275 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 589 | -158 | 1.268 | |
C2H+ | Ethynyl cation | 3 | Π | 550 | 892 | 343 | 0.616 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 128 | -42 | 1.327 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 397 | 163 | 0.589 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 867 | -269 | 1.310 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 150 | -114 | 1.760 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 99 | -259 | 3.601 |
HCCN | cyanomethylene | 5 | Π | 129 | -251 | -380 | -0.513 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.651 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 286 | -74 | 1.257 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 205 | -197 | 1.961 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 187 | -46 | 1.249 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 684 | -1107 | 2.617 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 23 | -49 | 3.100 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 790 | -314 | 1.398 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 138 | 75 | 0.455 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 403 | 123 | 0.695 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 596 | 315 | 0.471 | |
B2Cl4 | Diboron tetrachloride | 1 | A1 | 1122 | 1777 | 655 | 0.631 | |
B2Cl4 | Diboron tetrachloride | 8 | E | 512 | 251 | -261 | 2.037 | |
B2Cl4 | Diboron tetrachloride | 9 | E | 104 | -109 | -213 | -0.957 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1552 | -631 | 1.407 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2147 | 546 | 0.746 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 642 | -167 | 1.261 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 304 | -109 | 1.360 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 124 | -77 | 1.624 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 643 | -184 | 1.287 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 572 | -213 | 1.372 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 196 | -363 | 2.859 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 400 | -262 | 1.654 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 338 | 102 | 0.699 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 258 | -69 | 1.268 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 596 | 356 | 0.403 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 778 | -258 | 1.331 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 473 | -127 | 1.267 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1023 | -386 | 1.377 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 487 | 179 | 0.632 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 297 | -195 | 1.658 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 260 | -115 | 1.444 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 87 | 39 | 0.552 | |
Al2 | Aluminum diatomic | 1 | Σg | 284 | 211 | -73 | 1.343 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 396 | -144 | 1.364 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 576 | 261 | 0.547 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 282 | -207 | 1.733 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2962 | 754 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2244 | 623 | 0.722 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 335 | -155 | 1.462 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 495 | -297 | 1.600 |