Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B1B95/cc-pVQZ
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.329 | 0.111 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CF+ | carbon monofluoride cation | 1.152 |
Highest value | CF3- | Trifluoromethyl anion | 1.427 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CF+ | carbon monofluoride cation | 1.152 | 1 | 2 |
CH2F | fluoromethyl radical | 1.330 | 1 | 2 |
HCCF+ | fluoroacetylene cation | 1.212 | 1 | 3 |
CF3- | Trifluoromethyl anion | 1.427 | 1 | 2 |
1.427 | 1 | 3 | ||
1.427 | 1 | 4 |