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/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 | 182 | 69 | 0.622 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 186 | -54 | 1.289 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 97 | -40 | 1.412 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 195 | -64 | 1.328 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 67 | -26 | 1.384 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 198 | -64 | 1.326 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 121 | -51 | 1.427 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 129 | -37 | 1.287 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 218 | -58 | 1.267 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -12 | -99 | -7.553 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 43 | -67 | 2.575 |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 98 | -24 | 1.247 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 73 | -18 | 1.252 | |
CH3CH2CH2Br | n-propyl bromide | 27 | torsion | A" | 133 | 106 | -27 | 1.252 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 410 | -1032 | 3.514 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 812 | -339 | 1.418 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2921 | 1460 | 0.500 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2982 | 2711 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 109 | -79 | 1.723 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 52 | 25 | 0.523 |
C5H12 | Pentane | 23 | A2 | 131 | 104 | -27 | 1.258 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 38 | -22 | 1.582 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 132 | -122 | 1.926 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 110 | -130 | 2.183 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 985 | -406 | 1.412 | |
C3H6O | Oxetane | 18 | B1 | 90 | 50 | -40 | 1.791 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 989 | -239 | 1.241 | |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 199 | -49 | 1.243 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 664 | -2415 | 4.635 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 292 | 155 | 0.470 | |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 99 | -232 | 3.331 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 197 | -62 | 1.313 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 743 | -253 | 1.341 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 291 | -159 | 1.547 | |
C4H6O | Cyclobutanone | 12 | A2 | 1163 | 917 | -246 | 1.268 | |
C4H6O | Cyclobutanone | 13 | A2 | 909 | 602 | -307 | 1.509 | |
C4H6O | Cyclobutanone | 20 | B1 | 63 | 9 | -54 | 6.719 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 149 | -151 | 2.015 |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 273 | -77 | 1.283 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 212 | 68 | 0.678 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 352 | -104 | 1.296 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 566 | -181 | 1.319 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 129 | -41 | 1.321 |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 125 | -49 | 1.390 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 395 | 161 | 0.593 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 867 | -269 | 1.311 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 152 | -112 | 1.737 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 103 | -255 | 3.487 |
HCCN | cyanomethylene | 5 | Π | 129 | -216 | -345 | -0.596 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 290 | 100 | 0.655 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 286 | -74 | 1.257 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 189 | -213 | 2.123 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 183 | -50 | 1.275 | |
HClO4 | perchloric acid | 12 | A" | 191 | 150 | -41 | 1.271 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 734 | -1057 | 2.440 | |
SF4 | Sulfur tetrafluoride | 2 | A1 | 558 | 829 | 271 | 0.673 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 517 | 289 | 0.441 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 780 | -323 | 1.414 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 133 | 70 | 0.475 |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 92 | -104 | 2.129 | |
C3 | carbon trimer | 3 | Πu | 63 | 99 | 36 | 0.640 | |
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 | 310 | -104 | 1.335 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 109 | -92 | 1.841 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 657 | -170 | 1.259 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 539 | -246 | 1.455 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 216 | -343 | 2.583 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 410 | -252 | 1.616 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 353 | 117 | 0.668 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 245 | -82 | 1.332 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 598 | 358 | 0.402 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 782 | -254 | 1.324 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 458 | -142 | 1.311 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1045 | -364 | 1.348 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 465 | 157 | 0.663 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 288 | -204 | 1.711 | |
F3- | trifluoride anion | 2 | Σu | 550 | 433 | -117 | 1.271 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 251 | -124 | 1.494 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 391 | -149 | 1.382 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 580 | 265 | 0.543 | |
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 | 396 | 156 | 0.605 | |
ONNO | NO dimer | 3 | A1 | 135 | 284 | 150 | 0.474 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 224 | 107 | 0.521 |
ONNO | NO dimer | 6 | B2 | 429 | 700 | 270 | 0.613 |