Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP3=FULL/daug-cc-pVDZ
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1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.424 | 0.291 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CHF2+ | difluoromethyl cation | 1.235 |
Highest value | CF2O+ | Carbonic difluoride cation | 2.181 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH2F+ | fluoromethyl cation | 1.236 | 1 | 2 |
CH3F | Methyl fluoride | 1.374 | 1 | 2 |
CH3F+ | methyl fluoride cation | 1.281 | 1 | 2 |
CF2 | Difluoromethylene | 1.310 | 1 | 2 |
1.310 | 1 | 3 | ||
CHF2+ | difluoromethyl cation | 1.235 | 1 | 3 |
1.235 | 1 | 4 | ||
CHFCl | Chlorofluoromethyl radical | 1.343 | 1 | 3 |
CHFCl+ | Chlorofluoromethyl cation | 1.258 | 1 | 3 |
CH2FOH | fluoromethanol | 1.395 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 2.181 | 1 | 3 |
2.181 | 1 | 4 | ||
CFCl2 | dichlorofluoromethyl radical | 1.336 | 1 | 2 |
CHBr2F | dibromofluoromethane | 1.360 | 1 | 3 |
CH2FCH2CH3 | 1-Fluoropropane | 1.404 | 1 | 4 |
CBr2ClF | dibromochlorofluoromethane | 1.351 | 1 | 2 |