Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/cc-pV(T+d)Z
12 | |||||||||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.379 | 0.122 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CF3Cl | Methane, chlorotrifluoro- | 1.329 |
Highest value | CHF2Cl | difluorochloromethane | 1.782 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH2F2 | Methane, difluoro- | 1.361 | 1 | 4 |
1.361 | 1 | 5 | ||
CH2FCl | fluorochloromethane | 1.362 | 1 | 2 |
CHFCl2 | fluorodichloromethane | 1.347 | 1 | 3 |
CHF2Cl | difluorochloromethane | 1.782 | 1 | 3 |
1.342 | 1 | 4 | ||
CFCl3 | Trichloromonofluoromethane | 1.338 | 1 | 2 |
CF2Cl2 | difluorodichloromethane | 1.333 | 1 | 2 |
1.333 | 1 | 3 | ||
CF3Cl | Methane, chlorotrifluoro- | 1.329 | 1 | 3 |
1.329 | 1 | 4 | ||
1.329 | 1 | 5 |