Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4=FULL/6-31G*
16 | ||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.00 | 1.50 | 2.00 | 2.50 | 3.00 | 3.50 | 4.00 | 4.50 | 5.00 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.348 | 0.566 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HN3+ | Hydrazoic acid cation | 1.100 |
Highest value | ONNO | NO dimer | 4.453 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2- | nitrogen diatomic anion | 1.223 | 1 | 2 |
N2 | Nitrogen diatomic | 1.128 | 1 | 2 |
N2+ | diatomic nitrogen cation | 1.155 | 1 | 2 |
NNH+ | Dinitrogen monohydride cation | 1.122 | 1 | 2 |
N2H2 | (Z)-Diazene | 1.263 | 1 | 2 |
N2H2 | (E)-diazene | 1.268 | 1 | 2 |
N2H2+ | trans-diazene cation | 1.189 | 1 | 2 |
N2H4 | Hydrazine | 1.448 | 1 | 2 |
N2H4+ | hydrazine cation | 1.321 | 1 | 2 |
N2H5+ | protonated hydrazine | 1.457 | 1 | 2 |
N3 | azide radical | 1.193 | 1 | 2 |
1.193 | 1 | 3 | ||
CN2 | 3H-Diazirin-3-ylidene | 1.307 | 2 | 3 |
N2O- | Nitrous oxide anion | 1.181 | 1 | 2 |
N2O | Nitrous oxide | 1.171 | 1 | 2 |
NNS | Nitrogen sulfide | 1.169 | 1 | 2 |
HN3+ | Hydrazoic acid cation | 1.343 | 1 | 2 |
1.100 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.139 | 1 | 2 |
HNNO+ | Nitrous oxide, N-protonated | 1.175 | 1 | 2 |
HNNNH+ | 1,2-Triazadienium | 1.190 | 1 | 2 |
1.190 | 1 | 3 | ||
NH2NO | Nitrosamide | 1.354 | 2 | 3 |
ONNO | NO dimer | 4.453 | 1 | 2 |
NH2NO2 | nitramide | 1.416 | 1 | 2 |
CH3N3 | methyl azide | 1.250 | 2 | 3 |
1.169 | 3 | 4 | ||
CH3NNCH3 | (Z)-1,2-Dimethyldiazene | 1.263 | 1 | 2 |
CH3NNCH3 | (E)-1,2-Dimethyldiazene | 1.264 | 1 | 2 |
CH2N4 | 1H-Tetrazole | 1.361 | 2 | 3 |
1.311 | 3 | 4 | ||
1.377 | 4 | 5 |