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/Def2TZVPP
Calculated values were scaled by 0.9626.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 181 | 68 | 0.625 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 186 | -54 | 1.288 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 101 | -36 | 1.357 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 192 | -67 | 1.349 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 71 | -22 | 1.303 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 206 | -56 | 1.273 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -480 | -564 | -0.175 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 464 | -240 | 1.516 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 111 | -174 | 2.567 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 695 | -201 | 1.289 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 544 | -194 | 1.356 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 229 | -59 | 1.258 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 121 | -51 | 1.416 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 127 | -39 | 1.311 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 219 | -57 | 1.262 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -29 | -116 | -3.043 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 41 | -69 | 2.698 |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 111 | -77 | 1.689 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 55 | 28 | 0.491 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 167 | 108 | 0.353 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 36 | -24 | 1.647 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 128 | -126 | 1.983 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 112 | -128 | 2.137 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 985 | -406 | 1.413 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 298 | 95 | 0.680 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3456 | 856 | 0.752 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 260 | -68 | 1.263 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 644 | -171 | 1.266 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 60 | -102 | 2.679 | |
C3H6O | Oxetane | 18 | B1 | 90 | 60 | -30 | 1.496 | |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 198 | -50 | 1.255 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 663 | -2416 | 4.647 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 292 | 155 | 0.470 | |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 101 | -230 | 3.271 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 202 | -57 | 1.282 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 227 | -223 | 1.987 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 159 | -141 | 1.883 |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 275 | -75 | 1.271 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 563 | -184 | 1.326 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 296 | -75 | 1.253 |
C2H+ | Ethynyl cation | 3 | Π | 550 | 856 | 307 | 0.642 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 127 | -43 | 1.343 |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 135 | -39 | 1.284 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 401 | 167 | 0.584 |
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 | 149 | -115 | 1.770 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 100 | -258 | 3.585 |
HCCN | cyanomethylene | 5 | Π | 129 | -203 | -332 | -0.634 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 286 | -74 | 1.260 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 222 | -180 | 1.810 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 278 | -545 | 2.960 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 183 | -50 | 1.276 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 732 | -1058 | 2.445 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 26 | -46 | 2.724 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 781 | -323 | 1.413 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 135 | 72 | 0.467 |
GaP | Gallium monophosphide | 1 | Σ | 284 | 427 | 144 | 0.664 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 113 | -83 | 1.731 | |
C3 | carbon trimer | 3 | Πu | 63 | 120 | 57 | 0.526 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 574 | 293 | 0.490 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 153 | -63 | 1.410 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1556 | -627 | 1.403 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2152 | 551 | 0.744 | |
Br3- | tribromide anion | 2 | Σu | 214 | 170 | -44 | 1.257 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 623 | -186 | 1.298 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 309 | -104 | 1.338 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 105 | -96 | 1.915 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 651 | -176 | 1.271 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 539 | -246 | 1.455 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 207 | -352 | 2.699 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 405 | -257 | 1.637 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 348 | 112 | 0.678 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 251 | -76 | 1.301 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 603 | 363 | 0.398 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 782 | -254 | 1.325 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 458 | -142 | 1.309 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1045 | -364 | 1.348 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 468 | 160 | 0.658 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 290 | -202 | 1.699 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 257 | -119 | 1.463 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 390 | -150 | 1.383 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 573 | 258 | 0.550 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 297 | -192 | 1.644 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2952 | 744 | 0.748 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2215 | 594 | 0.732 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 341 | -149 | 1.438 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 489 | -304 | 1.621 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 496 | 280 | 0.436 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 231 | -239 | 2.037 |