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/6-31G(2df,p)
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.00 | 1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | 3.00 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.320 | 0.543 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO3+ | nitrogen trioxide cation | 1.082 |
Highest value | NO3+ | nitrogen trioxide cation | 2.748 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO | Nitric oxide | 1.117 | 1 | 2 |
HNO+ | Nitrosyl hydride cation | 1.091 | 2 | 3 |
N2O- | Nitrous oxide anion | 1.279 | 2 | 3 |
NO2+ | Nitrogen dioxide cation | 1.082 | 1 | 2 |
1.082 | 1 | 3 | ||
NO3+ | nitrogen trioxide cation | 2.748 | 1 | 2 |
1.082 | 1 | 3 | ||
1.082 | 1 | 4 |