Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROMP2/aug-cc-pVTZ
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.20 | 1.22 | 1.24 | 1.26 | 1.28 | 1.30 | 1.32 | 1.34 | 1.36 | 1.38 | 1.40 | 1.42 | 1.44 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.314 | 0.098 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCCF+ | fluoroacetylene cation | 1.217 |
Highest value | CF3- | Trifluoromethyl anion | 1.427 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HCCF+ | fluoroacetylene cation | 1.217 | 1 | 3 |
CF3- | Trifluoromethyl anion | 1.427 | 1 | 2 |
1.427 | 1 | 3 | ||
1.427 | 1 | 4 | ||
CF3+ | Trifluoromethyl cation | 1.234 | 1 | 2 |
1.234 | 1 | 3 | ||
1.234 | 1 | 4 |