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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
CID/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 | 300 | 100 | 0.667 |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -104 | -165 | -0.586 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2682 | 498 | 0.814 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1839 | 469 | 0.745 | |
CN | Cyano radical | 1 | Σ | 2042 | 2576 | 534 | 0.793 | |
HOCO | Hydrocarboxyl radical | 1 | A' | 3316 | 3820 | 504 | 0.868 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -170 | -572 | -2.364 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2625 | 430 | 0.836 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2891 | 1041 | 0.640 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 709 | -323 | 1.455 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1138 | 491 | 0.569 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 539 | -368 | 1.682 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 1065 | 573 | 0.462 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1222 | 392 | 0.679 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2802 | 926 | 0.669 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 403 | 138 | 0.657 | |
N2O4 | Dinitrogen tetroxide | 4 | torsion | Au | 82 | 66 | -16 | 1.245 |
GaO | Gallium monoxide | 1 | Σ | 755 | 614 | -141 | 1.231 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -265 | -461 | -0.742 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 132 | -191 | 2.448 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 629 | 348 | 0.447 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1634 | -549 | 1.336 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2261 | 660 | 0.708 | |
HNO | Nitrosyl hydride | 1 | A' | 2684 | 3101 | 417 | 0.865 | |
Br3- | tribromide anion | 2 | Σu | 214 | 153 | -61 | 1.397 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3118 | 566 | 0.818 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 663 | -146 | 1.221 | |
H2NN | Isodiazene | 1 | A1 | 2862 | 3290 | 428 | 0.870 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3351 | 547 | 0.837 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 417 | -123 | 1.295 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3191 | 983 | 0.692 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2422 | 801 | 0.669 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 528 | -999 | 2.892 | |
ONNO | NO dimer | 1 | A1 | 1868 | 432 | -1436 | 4.325 | |
ONNO | NO dimer | 2 | A1 | 239 | 370 | 131 | 0.646 | |
ONNO | NO dimer | 5 | B2 | 1789 | 846 | -943 | 2.116 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 759 | -251 | 1.331 |