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/daug-cc-pVDZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 298 | 98 | 0.672 |
C2H2 | Acetylene | 4 | Πg | 612 | 432 | -180 | 1.417 | |
CH3CCH | propyne | 10 | E | 328 | 267 | -61 | 1.230 | |
C8H8 | cubane | 12 | T1u | 853 | 3147 | 2294 | 0.271 | |
C8H8 | cubane | 15 | T2g | 821 | 3133 | 2312 | 0.262 | |
C8H8 | cubane | 16 | T2g | 665 | 1170 | 505 | 0.568 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -77 | -138 | -0.796 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -364 | -588 | -0.616 |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2855 | 671 | 0.765 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1890 | 520 | 0.725 | |
CN | Cyano radical | 1 | Σ | 2042 | 2835 | 793 | 0.720 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -184 | -586 | -2.188 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2792 | 597 | 0.786 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3326 | 1476 | 0.556 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 855 | 323 | 0.622 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 558 | 330 | 0.409 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 837 | 484 | 0.422 | |
SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 756 | 281 | 0.628 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1301 | 471 | 0.638 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3660 | 1784 | 0.513 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2513 | 895 | 0.644 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 1536 | 432 | 0.719 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 589 | -166 | 1.282 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 1339 | 1006 | 0.249 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -169 | -366 | -1.160 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 1355 | 846 | 0.376 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -165 | -488 | -1.961 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 129 | -31 | 1.239 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1643 | -540 | 1.328 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2274 | 673 | 0.704 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3018 | 466 | 0.846 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 643 | -166 | 1.258 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 1251 | 411 | 0.671 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 406 | -134 | 1.329 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3119 | 911 | 0.708 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2139 | 518 | 0.758 | |
ONNO | NO dimer | 2 | A1 | 239 | 346 | 107 | 0.692 | |
ONNO | NO dimer | 3 | A1 | 135 | 318 | 183 | 0.423 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 281 | 164 | 0.416 |
ONNO | NO dimer | 6 | B2 | 429 | 613 | 184 | 0.700 |