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/aug-cc-pVQZ
Calculated values were scaled by 0.9497.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -157 | -242 | -0.534 |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3530 | 480 | 0.864 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2704 | 904 | 0.666 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 199 | -89 | 1.447 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 403 | -1039 | 3.578 | |
CH3CH2CH2CH3 | Butane | 20 | Bg | 2965 | 1342 | -1623 | 2.210 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 45 | -16 | 1.369 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -282 | -506 | -0.794 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 664 | -2415 | 4.636 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2743 | 559 | 0.796 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 328 | -122 | 1.371 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1806 | 436 | 0.758 | |
CN | Cyano radical | 1 | Σ | 2042 | 2771 | 729 | 0.737 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2413 | 572 | 0.763 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 787 | 415 | 0.472 |
C2H+ | Ethynyl cation | 3 | Π | 550 | 794 | 245 | 0.692 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 480 | -127 | 1.264 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 413 | 179 | 0.567 |
HCCN | cyanomethylene | 5 | Π | 129 | -469 | -598 | -0.275 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -18 | -420 | -22.853 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2700 | 504 | 0.813 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1448 | -425 | 1.294 | |
O3 | Ozone | 3 | B2 | 1042 | 2100 | 1058 | 0.496 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3085 | 1209 | 0.608 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 6378 | 4760 | 0.254 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 587 | -168 | 1.286 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 670 | 337 | 0.497 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2062 | 1061 | 0.486 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 2522 | 1489 | 0.410 | |
C3 | carbon trimer | 3 | Πu | 63 | 143 | 80 | 0.442 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 855 | 346 | 0.595 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 1058 | 447 | 0.578 | |
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 | 632 | -334 | 1.528 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 583 | 343 | 0.412 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 772 | -264 | 1.342 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 471 | -129 | 1.273 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1031 | -378 | 1.366 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 482 | 174 | 0.639 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 290 | -202 | 1.695 | |
NCO | isocyanato radical | 1 | Σ | 1921 | 2353 | 432 | 0.816 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 259 | -116 | 1.448 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 396 | -144 | 1.365 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2965 | 757 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2067 | 446 | 0.784 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 512 | -280 | 1.547 | |
ONNO | NO dimer | 3 | A1 | 135 | 316 | 182 | 0.425 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 273 | 156 | 0.428 |
NSO | sulfinyl amidogen | 3 | A' | 300 | 195 | -105 | 1.540 |