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 |
QCISD/aug-cc-pVDZ
8 | ||||||||||||||||||||||||||||||||||||||||
7 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.248 | 0.119 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NNH+ | Dinitrogen monohydride cation | 1.110 |
Highest value | N2O4 | Dinitrogen tetroxide | 1.705 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2- | nitrogen diatomic anion | 1.197 | 1 | 2 |
N2 | Nitrogen diatomic | 1.115 | 1 | 2 |
N2+ | diatomic nitrogen cation | 1.133 | 1 | 2 |
NNH+ | Dinitrogen monohydride cation | 1.110 | 1 | 2 |
N2H2 | (Z)-Diazene | 1.257 | 1 | 2 |
N2H2 | (E)-diazene | 1.257 | 1 | 2 |
N2H2+ | trans-diazene cation | 1.180 | 1 | 2 |
H2NN | Isodiazene | 1.234 | 1 | 2 |
N2H4 | Hydrazine | 1.448 | 1 | 2 |
N2H4+ | hydrazine cation | 1.318 | 1 | 2 |
N2H5+ | protonated hydrazine | 1.454 | 1 | 2 |
CNN | Diazocarbene | 1.227 | 2 | 3 |
N3 | azide radical | 1.194 | 1 | 2 |
1.194 | 1 | 3 | ||
CN2 | 3H-Diazirin-3-ylidene | 1.291 | 2 | 3 |
N2O- | Nitrous oxide anion | 1.207 | 1 | 2 |
N2O | Nitrous oxide | 1.138 | 1 | 2 |
NNS | Nitrogen sulfide | 1.134 | 1 | 2 |
HN3 | hydrogen azide | 1.262 | 1 | 2 |
1.142 | 2 | 3 | ||
HN3+ | Hydrazoic acid cation | 1.320 | 1 | 2 |
1.132 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.119 | 1 | 2 |
HNNO+ | Nitrous oxide, N-protonated | 1.164 | 1 | 2 |
HNNNH+ | 1,2-Triazadienium | 1.192 | 1 | 2 |
1.192 | 1 | 3 | ||
NH2NO | Nitrosamide | 1.346 | 2 | 3 |
NH2NO2 | nitramide | 1.403 | 1 | 2 |
CH3N3 | methyl azide | 1.251 | 2 | 3 |
1.147 | 3 | 4 | ||
CH3NHN2+ | methyl azide, protonated | 1.290 | 2 | 3 |
1.124 | 3 | 4 | ||
CH3NNCH3 | (Z)-1,2-Dimethyldiazene | 1.253 | 1 | 2 |
CH3NNCH3 | (E)-1,2-Dimethyldiazene | 1.250 | 1 | 2 |
CH2N4 | 1H-Tetrazole | 1.357 | 2 | 3 |
1.295 | 3 | 4 | ||
1.377 | 4 | 5 | ||
N2O4 | Dinitrogen tetroxide | 1.705 | 1 | 2 |