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
MP2/cc-pVQZ
Calculated values were scaled by 0.9484.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -143 | -227 | -0.588 |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3520 | 470 | 0.866 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2697 | 897 | 0.667 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 149 | -140 | 1.939 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 406 | -1036 | 3.555 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 816 | -335 | 1.411 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2912 | 1451 | 0.502 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3000 | 2729 | 0.090 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -295 | -519 | -0.759 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 660 | -2419 | 4.664 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2738 | 554 | 0.798 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 264 | -186 | 1.701 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1804 | 434 | 0.759 | |
CN | Cyano radical | 1 | Σ | 2042 | 2766 | 724 | 0.738 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2408 | 568 | 0.764 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 782 | 411 | 0.475 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 475 | -132 | 1.277 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 412 | 178 | 0.567 |
HCCN | cyanomethylene | 5 | Π | 129 | -470 | -599 | -0.274 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 54 | -348 | 7.425 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2695 | 500 | 0.815 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1449 | -424 | 1.293 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3124 | 1274 | 0.592 | |
FOOF | Perfluoroperoxide | 3 | A | 360 | 279 | -81 | 1.289 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 143 | -59 | 1.408 |
O3 | Ozone | 3 | B2 | 1042 | 2097 | 1055 | 0.497 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3072 | 1196 | 0.611 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 6867 | 5249 | 0.236 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 418 | 138 | 0.670 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 591 | -164 | 1.277 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 687 | 354 | 0.485 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2052 | 1051 | 0.488 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 2538 | 1505 | 0.407 | |
C3 | carbon trimer | 3 | Πu | 63 | 150 | 86 | 0.423 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 861 | 352 | 0.591 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 1052 | 441 | 0.581 | |
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 | 652 | -314 | 1.481 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 570 | -215 | 1.377 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 218 | -341 | 2.567 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 404 | -258 | 1.638 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 350 | 114 | 0.674 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 589 | 349 | 0.408 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 773 | -263 | 1.341 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 470 | -130 | 1.278 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1030 | -379 | 1.368 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 483 | 175 | 0.637 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 291 | -201 | 1.691 | |
NCO | isocyanato radical | 1 | Σ | 1921 | 2349 | 427 | 0.818 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 263 | -112 | 1.427 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 395 | -145 | 1.366 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2964 | 756 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2069 | 448 | 0.784 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 512 | -280 | 1.548 | |
ONNO | NO dimer | 3 | A1 | 135 | 321 | 187 | 0.419 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 274 | 157 | 0.426 |
NSO | sulfinyl amidogen | 3 | A' | 300 | 196 | -104 | 1.527 |