Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP=FULLultrafine/aug-cc-pVTZ
6 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.00 | 1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.220 | 0.165 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | N2 | Nitrogen diatomic | 1.098 |
Highest value | N2O4 | Dinitrogen tetroxide | 1.798 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2 | Nitrogen diatomic | 1.098 | 1 | 2 |
H2NN | Isodiazene | 1.212 | 1 | 2 |
CNN | Diazocarbene | 1.201 | 2 | 3 |
N2O | Nitrous oxide | 1.132 | 1 | 2 |
HN3 | hydrogen azide | 1.238 | 1 | 2 |
1.134 | 2 | 3 | ||
HN3+ | Hydrazoic acid cation | 1.280 | 1 | 2 |
1.117 | 2 | 3 | ||
CH2N2 | diazirine | 1.224 | 2 | 3 |
CH2NN | diazomethane | 1.137 | 2 | 3 |
NH2NN+ | hydrazoic acid, protonated | 1.110 | 1 | 2 |
1.286 | 1 | 3 | ||
HNNNH+ | 1,2-Triazadienium | 1.169 | 1 | 2 |
1.169 | 1 | 3 | ||
N2O4 | Dinitrogen tetroxide | 1.798 | 1 | 2 |