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/aug-cc-pVTZ
Calculated values were scaled by 0.9675.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 180 | 67 | 0.628 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 188 | -52 | 1.278 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 102 | -35 | 1.344 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 203 | -55 | 1.272 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 65 | -28 | 1.422 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 200 | -62 | 1.311 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -498 | -582 | -0.169 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 121 | -51 | 1.419 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 125 | -41 | 1.323 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 218 | -58 | 1.268 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -36 | -123 | -2.437 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 39 | -71 | 2.854 |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 73 | -18 | 1.252 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 410 | -1032 | 3.515 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 811 | -340 | 1.419 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2921 | 1460 | 0.500 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2982 | 2711 | 0.091 | |
C3H6O | 2-Propen-1-ol | 23 | A | 277 | 218 | -59 | 1.272 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 111 | -77 | 1.695 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 50 | 23 | 0.544 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 37 | -23 | 1.602 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 130 | -124 | 1.950 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 114 | -126 | 2.101 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 985 | -406 | 1.413 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 298 | 95 | 0.681 | |
C3H6O | Oxetane | 18 | B1 | 90 | 41 | -48 | 2.164 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 989 | -239 | 1.242 | |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 198 | -50 | 1.253 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 664 | -2415 | 4.638 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 293 | 156 | 0.467 | |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 101 | -230 | 3.262 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 201 | -58 | 1.290 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 742 | -254 | 1.343 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 290 | -160 | 1.550 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 146 | -154 | 2.061 |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 273 | -77 | 1.284 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 566 | -181 | 1.319 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 120 | -50 | 1.412 |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 134 | -40 | 1.301 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 395 | 161 | 0.592 |
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 | 145 | -119 | 1.815 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 100 | -258 | 3.571 |
HCCN | cyanomethylene | 5 | Π | 129 | -216 | -345 | -0.596 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 290 | 100 | 0.655 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 285 | -75 | 1.264 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 188 | -214 | 2.140 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 734 | -1056 | 2.438 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 780 | -323 | 1.414 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 134 | 71 | 0.469 |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 92 | -104 | 2.129 | |
C3 | carbon trimer | 3 | Πu | 63 | 98 | 35 | 0.645 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 570 | 289 | 0.493 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1563 | -620 | 1.396 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2163 | 562 | 0.740 | |
Br3- | tribromide anion | 2 | Σu | 214 | 170 | -44 | 1.261 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 617 | -192 | 1.312 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 311 | -102 | 1.329 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 108 | -94 | 1.868 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 653 | -174 | 1.266 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 542 | -243 | 1.449 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 207 | -352 | 2.695 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 406 | -256 | 1.632 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 348 | 112 | 0.678 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 246 | -81 | 1.332 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 605 | 365 | 0.397 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 786 | -250 | 1.318 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 460 | -140 | 1.306 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1049 | -360 | 1.343 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 464 | 156 | 0.664 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 287 | -205 | 1.713 | |
H2OH2O | water dimer | 8 | A' | 103 | 154 | 51 | 0.669 | |
F3- | trifluoride anion | 2 | Σu | 550 | 427 | -123 | 1.288 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 255 | -121 | 1.474 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 391 | -149 | 1.382 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 338 | -151 | 1.447 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2965 | 757 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2224 | 603 | 0.729 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 343 | -147 | 1.431 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 493 | -299 | 1.607 | |
ONNO | NO dimer | 2 | A1 | 239 | 395 | 156 | 0.606 | |
ONNO | NO dimer | 3 | A1 | 135 | 282 | 148 | 0.477 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 224 | 107 | 0.521 |
ONNO | NO dimer | 6 | B2 | 429 | 699 | 270 | 0.614 |