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
CCSD(T)/3-21G
Calculated values were scaled by 0.9906.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CO2 | Carbon dioxide | 3 | Πu | 667 | 542 | -125 | 1.230 | |
ClCN | chlorocyanogen | 2 | Σ | 744 | 609 | -135 | 1.222 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 231 | -64 | 1.277 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 808 | -343 | 1.425 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 395 | -123 | 1.310 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 924 | -438 | 1.474 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 394 | -160 | 1.406 | |
IBr | Iodine monobromide | 1 | Σ | 267 | 210 | -57 | 1.273 | |
ClF | Chlorine monofluoride | 1 | Σ | 773 | 617 | -156 | 1.253 | |
HOCl | hypochlorous acid | 3 | A' | 724 | 590 | -135 | 1.228 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 295 | -86 | 1.291 | |
NH2Cl | chloramine | 4 | A' | 678 | 560 | -118 | 1.212 | |
P2 | Phosphorus diatomic | 1 | Σg | 775 | 606 | -169 | 1.279 | |
SiS | silicon monosulfide | 1 | Σ | 744 | 607 | -138 | 1.227 | |
BCl | boron monochloride | 1 | Σ | 829 | 621 | -208 | 1.335 | |
H2OH2O | water dimer | 6 | A' | 311 | 516 | 205 | 0.603 | |
H2OH2O | water dimer | 7 | A' | 143 | 273 | 130 | 0.523 | |
H2OH2O | water dimer | 8 | A' | 103 | 216 | 113 | 0.477 | |
H2OH2O | water dimer | 10 | A" | 523 | 816 | 293 | 0.641 | |
H2OH2O | water dimer | 11 | A" | 108 | 224 | 116 | 0.481 | |
H2OH2O | water dimer | 12 | A" | 88 | 132 | 44 | 0.665 |