Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD(T)=FULL/6-31G*
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | 2.10 | 2.15 | 2.20 | 2.25 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.986 | 0.108 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NBr | nitrogen monobromide | 1.833 |
Highest value | BrNO | Nitrosyl bromide | 2.171 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NBr | nitrogen monobromide | 1.833 | 1 | 2 |
BrNO | Nitrosyl bromide | 2.171 | 1 | 2 |
NBr3 | Nitrogen Tribromide | 1.975 | 1 | 2 |
1.975 | 1 | 3 | ||
1.975 | 1 | 4 |