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
B1B95/aug-cc-pVTZ
Calculated values were scaled by 0.9585.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 174 | 61 | 0.650 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 181 | -59 | 1.326 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 103 | -34 | 1.332 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 100 | -26 | 1.257 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 206 | -53 | 1.258 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 72 | -21 | 1.296 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 287 | 87 | 0.698 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 201 | -61 | 1.303 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -507 | -592 | -0.166 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 120 | -52 | 1.436 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 128 | -38 | 1.295 |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -23 | -110 | -3.713 |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 103 | -33 | 1.317 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 44 | -66 | 2.481 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 400 | -1042 | 3.601 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 815 | -336 | 1.412 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2995 | 2724 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 111 | -77 | 1.689 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 49 | 22 | 0.551 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 41 | -19 | 1.453 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 147 | -107 | 1.723 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 112 | -128 | 2.151 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1008 | -383 | 1.380 | |
C3H6O | Oxetane | 18 | B1 | 90 | -43 | -133 | -2.079 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 41 | -20 | 1.481 | |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 197 | -51 | 1.259 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 663 | -2415 | 4.640 | |
HCCBr | bromoacetylene | 2 | Σ | 2085 | 626 | -1459 | 3.331 | |
HCCBr | bromoacetylene | 3 | Σ | 618 | -5059 | -5677 | -0.122 | |
HCCBr | bromoacetylene | 5 | Π | 295 | -516 | -811 | -0.572 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 197 | -62 | 1.315 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 743 | -253 | 1.340 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 290 | -160 | 1.550 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 271 | -79 | 1.293 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 584 | -163 | 1.279 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 406 | 172 | 0.576 |
HCCN | cyanomethylene | 5 | Π | 129 | -199 | -328 | -0.648 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 291 | 101 | 0.654 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 287 | -73 | 1.254 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 181 | -221 | 2.223 | |
HNC | hydrogen isocyanide | 2 | Σ | 2029 | -1511 | -3540 | -1.343 | |
HNC | hydrogen isocyanide | 3 | Π | 477 | -1115 | -1592 | -0.428 | |
LiCl | lithium chloride | 1 | Σ | 634 | -40485 | -41119 | -0.016 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 706 | -1085 | 2.536 | |
HBr+ | hydrogen bromide cation | 1 | Σ | 2347 | -1498 | -3845 | -1.567 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 788 | -316 | 1.400 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 140 | 77 | 0.452 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 406 | 126 | 0.690 | |
C3 | carbon trimer | 3 | Πu | 63 | 43 | -20 | 1.477 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | -251 | -760 | -2.030 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 598 | 317 | 0.470 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1555 | -628 | 1.404 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2151 | 550 | 0.744 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 141 | -49 | 1.347 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 630 | -179 | 1.284 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 645 | -182 | 1.282 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 572 | -213 | 1.372 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 205 | -354 | 2.727 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 386 | -276 | 1.714 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 243 | -84 | 1.344 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 583 | 343 | 0.411 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 781 | -255 | 1.326 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 471 | -129 | 1.273 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1025 | -384 | 1.375 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 487 | 179 | 0.632 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 297 | -195 | 1.656 | |
F3- | trifluoride anion | 2 | Σu | 550 | 389 | -161 | 1.415 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 260 | -116 | 1.446 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 393 | -147 | 1.372 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 326 | -163 | 1.498 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2963 | 755 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2241 | 620 | 0.723 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 331 | -159 | 1.482 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 492 | -300 | 1.610 | |
ONNO | NO dimer | 2 | A1 | 239 | 398 | 159 | 0.601 | |
ONNO | NO dimer | 3 | A1 | 135 | 324 | 190 | 0.415 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 222 | 105 | 0.527 |
ONNO | NO dimer | 6 | B2 | 429 | 722 | 293 | 0.594 |