![]() |
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
MP3=FULL/Def2TZVPP
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 303 | 103 | 0.660 |
C2H2+ | acetylene cation | 4 | Πg | 572 | 821 | 249 | 0.697 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3515 | 465 | 0.868 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2740 | 940 | 0.657 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 513 | -191 | 1.371 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 122 | -163 | 2.338 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 733 | -163 | 1.223 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 317 | -76 | 1.239 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 40 | -20 | 1.491 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 38 | -23 | 1.621 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 724 | -2354 | 4.250 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2728 | 544 | 0.801 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 288 | -162 | 1.563 | |
LiOH | lithium hydroxide | 1 | Σ | 3688 | 4132 | 444 | 0.892 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1872 | 502 | 0.732 | |
CN | Cyano radical | 1 | Σ | 2042 | 2717 | 675 | 0.752 | |
HOCO | Hydrocarboxyl radical | 1 | A' | 3316 | 3774 | 458 | 0.879 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 181 | -221 | 2.216 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2721 | 526 | 0.807 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2909 | 1059 | 0.636 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 41 | -31 | 1.762 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2556 | 680 | 0.734 | |
C3 | carbon trimer | 3 | Πu | 63 | 129 | 66 | 0.491 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 621 | 340 | 0.453 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 652 | 298 | 0.543 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1665 | -518 | 1.311 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2304 | 703 | 0.695 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 2984 | 432 | 0.855 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 522 | 214 | 0.590 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 324 | -168 | 1.517 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 421 | -119 | 1.284 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3139 | 931 | 0.703 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2410 | 789 | 0.673 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 519 | -273 | 1.526 | |
ONNO | NO dimer | 3 | A1 | 135 | 306 | 171 | 0.440 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 238 | 121 | 0.491 |
ONNO | NO dimer | 6 | B2 | 429 | 715 | 286 | 0.600 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 532 | 316 | 0.406 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 252 | -218 | 1.867 |