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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=FULL/aug-cc-pVQZ
Calculated values were scaled by 0.9564.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -162 | -246 | -0.520 |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3512 | 462 | 0.868 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2712 | 912 | 0.664 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 411 | -1031 | 3.512 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -243 | -468 | -0.920 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 679 | -2400 | 4.536 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2762 | 578 | 0.791 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 348 | -102 | 1.292 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 407 | 151 | 0.630 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1824 | 454 | 0.751 | |
CN | Cyano radical | 1 | Σ | 2042 | 2795 | 753 | 0.731 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2438 | 598 | 0.755 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 805 | 433 | 0.462 |
C2H+ | Ethynyl cation | 3 | Π | 550 | 813 | 263 | 0.676 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 413 | 179 | 0.567 |
HCCN | cyanomethylene | 5 | Π | 129 | -439 | -568 | -0.294 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 113 | -289 | 3.555 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2722 | 527 | 0.807 | |
NaH | sodium hydride | 1 | Σ | 1133 | 2111 | 978 | 0.537 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1476 | -397 | 1.269 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 128 | -37 | 1.291 | |
O3 | Ozone | 3 | B2 | 1042 | 2098 | 1056 | 0.497 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3028 | 1152 | 0.619 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 31257 | 29639 | 0.052 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 427 | 147 | 0.655 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 580 | -175 | 1.301 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 573 | 241 | 0.580 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1976 | 974 | 0.507 | |
Li2O | dilithium oxide | 3 | Πu | 112 | -149 | -260 | -0.750 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 2576 | 1543 | 0.401 | |
C3 | carbon trimer | 3 | Πu | 63 | 159 | 95 | 0.399 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 834 | 325 | 0.610 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 1088 | 477 | 0.562 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1624 | -559 | 1.344 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2247 | 646 | 0.712 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 1205 | 365 | 0.697 | |
B5H9 | pentaborane9 | 3 | A1 | 1844 | 1127 | -717 | 1.636 | |
B5H9 | pentaborane9 | 14 | B2 | 2610 | 703 | -1907 | 3.712 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 483 | -553 | 2.146 | |
B5H9 | pentaborane9 | 19 | E | 2610 | 1966 | -644 | 1.328 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1049 | -360 | 1.343 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 489 | 181 | 0.630 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 293 | -199 | 1.679 | |
NCO | isocyanato radical | 1 | Σ | 1921 | 2368 | 447 | 0.811 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 263 | -112 | 1.425 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 401 | -139 | 1.348 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2996 | 788 | 0.737 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2098 | 477 | 0.773 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 514 | -278 | 1.540 | |
ONNO | NO dimer | 3 | A1 | 135 | 317 | 183 | 0.424 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 276 | 159 | 0.425 |
ONNO | NO dimer | 6 | B2 | 429 | 622 | 193 | 0.690 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 191 | 91 | 0.523 |