Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
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
MP2/aug-cc-pVTZ
Calculated values were scaled by 0.9529.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 165 | 52 | 0.686 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 185 | -55 | 1.297 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 98 | -39 | 1.394 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 171 | -88 | 1.512 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -244 | -328 | -0.345 |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3578 | 528 | 0.852 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2721 | 921 | 0.662 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 128 | -160 | 2.247 |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -18 | -105 | -4.961 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 46 | -64 | 2.398 |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 96 | -26 | 1.270 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 407 | -1035 | 3.544 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 818 | -333 | 1.407 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2919 | 1458 | 0.501 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3005 | 2734 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 108 | -80 | 1.744 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 53 | 26 | 0.508 |
C6H5Cl | chlorobenzene | 18 | B1 | 685 | 542 | -143 | 1.263 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 287 | -106 | 1.371 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 40 | -20 | 1.497 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 172 | -82 | 1.477 |
CH2NN | diazomethane | 6 | B1 | 406 | 81 | -325 | 5.001 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 619 | 211 | 0.659 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1003 | -388 | 1.386 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 68 | -22 | 1.326 | |
C6H5F | Fluorobenzene | 18 | B1 | 685 | 531 | -154 | 1.290 | |
C3H6O | Oxetane | 18 | B1 | 90 | -92 | -181 | -0.979 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -38 | -99 | -1.626 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -284 | -508 | -0.790 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 657 | -2422 | 4.686 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 200 | -59 | 1.297 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2739 | 555 | 0.797 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 730 | -266 | 1.365 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 292 | -158 | 1.540 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 213 | -87 | 1.409 |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1805 | 435 | 0.759 | |
CN | Cyano radical | 1 | Σ | 2042 | 2760 | 717 | 0.740 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2400 | 560 | 0.767 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 782 | 410 | 0.475 |
C2H+ | Ethynyl cation | 3 | Π | 550 | 786 | 236 | 0.699 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 466 | -140 | 1.302 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 415 | 181 | 0.564 |
HCCN | cyanomethylene | 5 | Π | 129 | -482 | -611 | -0.267 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 296 | 106 | 0.642 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 266 | -94 | 1.355 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -162 | -564 | -2.485 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2693 | 498 | 0.815 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3321 | 1530 | 0.539 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1416 | -457 | 1.323 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3155 | 1305 | 0.586 | |
FOOF | Perfluoroperoxide | 3 | A | 360 | 261 | -99 | 1.380 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 127 | -75 | 1.587 |
O3 | Ozone | 3 | B2 | 1042 | 2139 | 1097 | 0.487 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3178 | 1302 | 0.590 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 4234 | 2616 | 0.382 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 159 | 96 | 0.397 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 410 | 130 | 0.683 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 577 | -178 | 1.309 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 805 | 473 | 0.413 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2080 | 1079 | 0.481 | |
C3 | carbon trimer | 3 | Πu | 63 | 141 | 78 | 0.450 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 958 | 449 | 0.531 | |
MgOH | magnesium hydroxide | 3 | torsion | Π | 188 | 69 | -119 | 2.741 |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1582 | -601 | 1.380 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2189 | 588 | 0.731 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 673 | -292 | 1.434 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 637 | -172 | 1.271 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 1203 | 363 | 0.698 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 655 | -172 | 1.262 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 570 | -215 | 1.377 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 220 | -339 | 2.539 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 401 | -261 | 1.653 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 347 | 111 | 0.679 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 587 | 347 | 0.409 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 774 | -262 | 1.338 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 468 | -132 | 1.282 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1032 | -377 | 1.365 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 478 | 170 | 0.645 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 287 | -205 | 1.717 | |
NCO | isocyanato radical | 1 | Σ | 1921 | 2357 | 435 | 0.815 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 256 | -119 | 1.465 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 394 | -146 | 1.369 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2971 | 763 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2065 | 444 | 0.785 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 510 | -282 | 1.552 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 297 | -109 | 1.365 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 83 | -297 | 4.591 |