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
B3LYPultrafine/cc-pVTZ
Calculated values were scaled by 0.9667.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 182 | 69 | 0.619 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 185 | -55 | 1.294 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 96 | -41 | 1.432 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 101 | -25 | 1.244 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 151 | -108 | 1.719 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 291 | 91 | 0.688 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 193 | -69 | 1.356 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 199 | -90 | 1.450 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 118 | -54 | 1.462 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 131 | -35 | 1.271 |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | 19 | -68 | 4.462 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 48 | -62 | 2.282 |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 98 | -24 | 1.242 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 73 | -18 | 1.248 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 410 | -1032 | 3.517 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 812 | -339 | 1.418 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2920 | 1459 | 0.500 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2981 | 2710 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 110 | -78 | 1.713 | |
C5H12 | Pentane | 23 | A2 | 131 | 104 | -27 | 1.255 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 36 | -24 | 1.655 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 130 | -124 | 1.950 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 992 | -399 | 1.402 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3467 | 867 | 0.750 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 260 | -68 | 1.261 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 649 | -166 | 1.256 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 62 | -100 | 2.612 | |
C3H6O | Oxetane | 18 | B1 | 90 | 65 | -25 | 1.381 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 664 | -2415 | 4.635 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 291 | 154 | 0.471 | |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 100 | -231 | 3.315 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 197 | -62 | 1.312 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 744 | -252 | 1.339 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 179 | -271 | 2.508 | |
C4H6O | Cyclobutanone | 12 | A2 | 1163 | 916 | -247 | 1.270 | |
C4H6O | Cyclobutanone | 13 | A2 | 909 | 603 | -306 | 1.509 | |
C4H6O | Cyclobutanone | 20 | B1 | 63 | 13 | -50 | 4.793 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 273 | -77 | 1.284 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 212 | 68 | 0.679 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 351 | -105 | 1.298 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 568 | -179 | 1.316 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 295 | -76 | 1.258 |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 126 | -44 | 1.348 |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 132 | -42 | 1.316 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 408 | 174 | 0.573 |
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 | 155 | -109 | 1.703 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 103 | -255 | 3.489 |
HCCN | cyanomethylene | 5 | Π | 129 | -214 | -343 | -0.601 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 290 | 100 | 0.655 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 285 | -75 | 1.263 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 181 | -221 | 2.216 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 735 | -1056 | 2.437 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 23 | -49 | 3.155 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 782 | -322 | 1.411 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 138 | 75 | 0.456 |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 98 | -98 | 1.997 | |
C3 | carbon trimer | 3 | Πu | 63 | 102 | 39 | 0.621 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 571 | 290 | 0.492 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1565 | -618 | 1.395 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2165 | 564 | 0.740 | |
Br3- | tribromide anion | 2 | Σu | 214 | 171 | -43 | 1.248 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 630 | -179 | 1.284 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 657 | -170 | 1.259 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 539 | -246 | 1.456 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 216 | -343 | 2.586 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 409 | -253 | 1.617 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 354 | 118 | 0.667 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 254 | -73 | 1.287 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 598 | 358 | 0.402 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 782 | -254 | 1.325 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 457 | -143 | 1.312 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1045 | -364 | 1.348 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 466 | 158 | 0.660 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 288 | -204 | 1.708 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 254 | -122 | 1.480 | |
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 | 0.745 | |
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 | |
ONNO | NO dimer | 2 | A1 | 239 | 393 | 154 | 0.609 | |
ONNO | NO dimer | 3 | A1 | 135 | 295 | 160 | 0.457 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 235 | 118 | 0.498 |
ONNO | NO dimer | 6 | B2 | 429 | 698 | 269 | 0.615 |