Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROHF/STO-3G
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.26 | 1.28 | 1.30 | 1.32 | 1.34 | 1.36 | 1.38 | 1.40 | 1.42 | 1.44 | 1.46 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.346 | 0.064 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCCF+ | fluoroacetylene cation | 1.271 |
Highest value | CF3- | Trifluoromethyl anion | 1.425 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH2F | fluoromethyl radical | 1.349 | 1 | 2 |
HCCF+ | fluoroacetylene cation | 1.271 | 1 | 3 |
CF3- | Trifluoromethyl anion | 1.425 | 1 | 2 |
1.425 | 1 | 3 | ||
1.425 | 1 | 4 | ||
CF3+ | Trifluoromethyl cation | 1.292 | 1 | 2 |
1.292 | 1 | 3 | ||
1.292 | 1 | 4 |