Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
B2PLYP=FULLultrafine/6-31G*
7 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
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 |
---|---|
1.277 | 0.137 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | N2 | Nitrogen diatomic | 1.114 |
Highest value | N2O4 | Dinitrogen tetroxide | 1.786 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2- | nitrogen diatomic anion | 1.210 | 1 | 2 |
N2 | Nitrogen diatomic | 1.114 | 1 | 2 |
N2+ | diatomic nitrogen cation | 1.130 | 1 | 2 |
H2NN | Isodiazene | 1.220 | 1 | 2 |
CNN | Diazocarbene | 1.218 | 2 | 3 |
N2O | Nitrous oxide | 1.147 | 1 | 2 |
HN3+ | Hydrazoic acid cation | 1.291 | 1 | 2 |
1.130 | 2 | 3 | ||
CH2N2 | diazirine | 1.238 | 2 | 3 |
CH2NN | diazomethane | 1.151 | 2 | 3 |
NH2NN+ | hydrazoic acid, protonated | 1.125 | 1 | 2 |
1.290 | 1 | 3 | ||
HNNNH+ | 1,2-Triazadienium | 1.181 | 1 | 2 |
1.181 | 1 | 3 | ||
CH5N3S | Hydrazinecarbothioamide | 1.441 | 2 | 10 |
N2O4 | Dinitrogen tetroxide | 1.786 | 1 | 2 |
CH3N5 | 5-Aminotetrazole | 1.365 | 3 | 4 |
1.281 | 4 | 5 | ||
1.367 | 5 | 6 | ||
C2H4N4 | 1H-Tetrazole, 5-methyl- | 1.365 | 1 | 9 |
1.353 | 7 | 8 | ||
1.286 | 8 | 9 | ||
C2H4N4 | 2H-Tetrazole, 2-methyl- | 1.331 | 3 | 6 |
1.311 | 4 | 5 | ||
1.324 | 5 | 6 | ||
C2H6N2O2 | Dimethylnitroamine | 1.376 | 11 | 12 |