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
ROHF/daug-cc-pVDZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
H2CO+ | formaldehyde cation | 1 | A1 | 2580 | 3162 | 582 | 0.816 | |
H2CO+ | formaldehyde cation | 5 | B2 | 2718 | 3314 | 596 | 0.820 | |
CH3OH | Methyl alcohol | 1 | A' | 3681 | 4178 | 497 | 0.881 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 317 | 117 | 0.631 |
C2H2+ | acetylene cation | 4 | Πg | 572 | 838 | 266 | 0.682 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2601 | 417 | 0.840 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1819 | 449 | 0.753 | |
CN | Cyano radical | 1 | Σ | 2042 | 2444 | 402 | 0.836 | |
CNN | Diazocarbene | 3 | Π | 396 | 297 | -99 | 1.331 | |
HOCO | Hydrocarboxyl radical | 1 | A' | 3316 | 4025 | 709 | 0.824 | |
HOCO | Hydrocarboxyl radical | 1 | A' | 3636 | 4139 | 503 | 0.878 | |
HCO | Formyl radical | 1 | A' | 2434 | 2970 | 535 | 0.820 | |
OH | Hydroxyl radical | 1 | Σ | 3570 | 4053 | 483 | 0.881 | |
OH+ | hydoxyl cation | 1 | Σ | 2956 | 3398 | 442 | 0.870 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -518 | -920 | -0.776 | |
HCP+ | Phosphaethyne cation | 1 | Σ | 2986 | 3424 | 438 | 0.872 | |
HNC+ | hydrogen isocyanide cation | 1 | Σ | 3365 | 3771 | 406 | 0.892 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 2018 | 461 | 0.771 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2724 | 874 | 0.679 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 759 | -273 | 1.359 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1219 | 572 | 0.531 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 584 | -323 | 1.554 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 1189 | 697 | 0.414 | |
NO- | nitric oxide anion | 1 | Σ | 1347 | 2251 | 904 | 0.598 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 595 | -160 | 1.270 | |
C4 | Carbon tetramer | 3 | Σu | 1549 | 1258 | -291 | 1.231 | |
HNO | Nitrosyl hydride | 1 | A' | 2684 | 3323 | 639 | 0.808 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3366 | 814 | 0.758 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 533 | -307 | 1.575 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 430 | -110 | 1.255 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 512 | -1015 | 2.981 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1190 | -297 | 1.249 | |
NSO | sulfinyl amidogen | 3 | A' | 300 | 472 | 172 | 0.635 |