Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/cc-pVQZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.316 | 0.108 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CF+ | carbon monofluoride cation | 1.168 |
Highest value | CF3- | Trifluoromethyl anion | 1.457 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CF+ | carbon monofluoride cation | 1.168 | 1 | 2 |
CH2F | fluoromethyl radical | 1.345 | 1 | 2 |
HCCF+ | fluoroacetylene cation | 1.225 | 1 | 3 |
CF3- | Trifluoromethyl anion | 1.457 | 1 | 2 |
1.457 | 1 | 3 | ||
1.457 | 1 | 4 | ||
CF3+ | Trifluoromethyl cation | 1.246 | 1 | 2 |
1.246 | 1 | 3 | ||
1.246 | 1 | 4 |