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/6-311G*
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.22 | 1.23 | 1.24 | 1.25 | 1.26 | 1.27 | 1.28 | 1.29 | 1.30 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.254 | 0.034 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNB | hydrogen nitrogen boron | 1.220 |
Highest value | BN | boron nitride | 1.288 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BN | boron nitride | 1.288 | 1 | 2 |
HNB | hydrogen nitrogen boron | 1.220 | 1 | 2 |