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**
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
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 |
---|---|
1.272 | 0.346 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO3+ | nitrogen trioxide cation | 1.091 |
Highest value | NO3+ | nitrogen trioxide cation | 2.744 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.247 | 1 | 2 |
NO | Nitric oxide | 1.125 | 1 | 2 |
HNO | Nitrosyl hydride | 1.175 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.100 | 2 | 3 |
NOH | Hydroxyimidogen | 1.317 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.159 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.274 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.373 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.447 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.287 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.162 | 1 | 2 |
1.162 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.091 | 1 | 2 |
1.091 | 1 | 3 | ||
SNO | Nitrogen oxide sulfide | 1.145 | 1 | 3 |
BrNO | Nitrosyl bromide | 1.110 | 1 | 3 |
NO3+ | nitrogen trioxide cation | 2.744 | 1 | 2 |
1.091 | 1 | 3 | ||
1.091 | 1 | 4 | ||
BrONO | Bromine nitrite | 1.145 | 3 | 4 |
1.380 | 2 | 3 |