Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
ROHF/6-31G(2df,p)
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.18 | 1.20 | 1.22 | 1.24 | 1.26 | 1.28 | 1.30 | 1.32 | 1.34 | 1.36 | 1.38 | 1.40 | 1.42 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.293 | 0.091 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCCF+ | fluoroacetylene cation | 1.199 |
Highest value | CF3- | Trifluoromethyl anion | 1.401 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH2F | fluoromethyl radical | 1.321 | 1 | 2 |
HCCF+ | fluoroacetylene cation | 1.199 | 1 | 3 |
CF3- | Trifluoromethyl anion | 1.401 | 1 | 2 |
1.401 | 1 | 3 | ||
1.401 | 1 | 4 | ||
CF3+ | Trifluoromethyl cation | 1.208 | 1 | 2 |
1.208 | 1 | 3 | ||
1.208 | 1 | 4 |