Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B1B95/CEP-31G*
12 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
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 |
---|---|
1.340 | 0.140 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | N2 | Nitrogen diatomic | 1.130 |
Highest value | N2O3 | Dinitrogen trioxide | 1.798 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2 | Nitrogen diatomic | 1.130 | 1 | 2 |
N2H2 | (E)-diazene | 1.259 | 1 | 2 |
N2H4 | Hydrazine | 1.432 | 1 | 2 |
N2O | Nitrous oxide | 1.156 | 1 | 2 |
HN3 | hydrogen azide | 1.256 | 1 | 2 |
1.161 | 2 | 3 | ||
CH2NN | diazomethane | 1.169 | 2 | 3 |
N2F2 | Dinitrogen difluoride, (E)- | 1.244 | 2 | 3 |
N2F2 | (Z)-Difluorodiazene | 1.237 | 2 | 3 |
N2O3 | Dinitrogen trioxide | 1.798 | 1 | 2 |
C3H4N2 | 1H-Pyrazole | 1.348 | 7 | 9 |
CH5N3S | Hydrazinecarbothioamide | 1.402 | 2 | 10 |
N2O4 | Dinitrogen tetroxide | 1.755 | 1 | 2 |
CH3N5 | 5-Aminotetrazole | 1.363 | 3 | 4 |
1.295 | 4 | 5 | ||
1.362 | 5 | 6 | ||
C4H4N2 | Pyridazine | 1.338 | 9 | 10 |
C2H4N4 | 1H-Tetrazole, 5-methyl- | 1.353 | 7 | 8 |
1.361 | 1 | 9 | ||
1.299 | 8 | 9 | ||
C2H4N4 | 1H-Tetrazole, 1-methyl- | 1.351 | 2 | 3 |
1.304 | 3 | 4 | ||
1.358 | 4 | 5 | ||
C2H4N4 | 2H-Tetrazole, 2-methyl- | 1.318 | 4 | 5 |
1.332 | 3 | 6 | ||
1.334 | 5 | 6 | ||
C2H6N2O2 | Dimethylnitroamine | 1.380 | 11 | 12 |
C2H6N2O2 | (E)-Azodioxymethane | 1.311 | 1 | 2 |
CH6N4S | Carbonothioic dihydrazide | 1.393 | 3 | 4 |
1.407 | 5 | 6 |