Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBEultrafine/6-31G(2df,p)
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
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1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.231 | 0.190 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NNH+ | Dinitrogen monohydride cation | 1.104 |
Highest value | N2O4 | Dinitrogen tetroxide | 1.842 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2 | Nitrogen diatomic | 1.111 | 1 | 2 |
NNH+ | Dinitrogen monohydride cation | 1.104 | 1 | 2 |
H2NN | Isodiazene | 1.212 | 1 | 2 |
CNN | Diazocarbene | 1.202 | 2 | 3 |
N2O | Nitrous oxide | 1.144 | 1 | 2 |
HN3 | hydrogen azide | 1.242 | 1 | 2 |
1.148 | 2 | 3 | ||
HN3+ | Hydrazoic acid cation | 1.259 | 1 | 2 |
1.146 | 2 | 3 | ||
HNNNH+ | 1,2-Triazadienium | 1.181 | 1 | 2 |
1.181 | 1 | 3 | ||
N2O4 | Dinitrogen tetroxide | 1.842 | 1 | 2 |