Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/CEP-121G*
25 | |||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.292 | 0.136 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NNH+ | Dinitrogen monohydride cation | 1.105 |
Highest value | N2O3 | Dinitrogen trioxide | 1.843 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2- | nitrogen diatomic anion | 1.211 | 1 | 2 |
N2 | Nitrogen diatomic | 1.110 | 1 | 2 |
N2+ | diatomic nitrogen cation | 1.126 | 1 | 2 |
NNH+ | Dinitrogen monohydride cation | 1.105 | 1 | 2 |
N2H2 | (Z)-Diazene | 1.253 | 1 | 2 |
N2H2 | (E)-diazene | 1.256 | 1 | 2 |
N2H2+ | trans-diazene cation | 1.177 | 1 | 2 |
H2NN | Isodiazene | 1.232 | 1 | 2 |
N2H4 | Hydrazine | 1.452 | 1 | 2 |
N2H4+ | hydrazine cation | 1.332 | 1 | 2 |
N2H5+ | protonated hydrazine | 1.466 | 1 | 2 |
CNN | Diazocarbene | 1.231 | 2 | 3 |
N3 | azide radical | 1.194 | 1 | 2 |
1.194 | 1 | 3 | ||
CN2 | 3H-Diazirin-3-ylidene | 1.297 | 2 | 3 |
N2O- | Nitrous oxide anion | 1.214 | 1 | 2 |
N2O | Nitrous oxide | 1.140 | 1 | 2 |
NNS | Nitrogen sulfide | 1.140 | 1 | 2 |
HN3 | hydrogen azide | 1.259 | 1 | 2 |
1.145 | 2 | 3 | ||
HN3+ | Hydrazoic acid cation | 1.303 | 1 | 2 |
1.135 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.119 | 1 | 2 |
HNNO+ | Nitrous oxide, N-protonated | 1.161 | 1 | 2 |
CH2N2 | diazirine | 1.238 | 2 | 3 |
CH2NN | diazomethane | 1.153 | 2 | 3 |
HNNNH+ | 1,2-Triazadienium | 1.187 | 1 | 2 |
1.187 | 1 | 3 | ||
NH2NO | Nitrosamide | 1.349 | 2 | 3 |
N2F2 | Dinitrogen difluoride, (E)- | 1.238 | 2 | 3 |
N2F2 | (Z)-Difluorodiazene | 1.229 | 2 | 3 |
NH2NO2 | nitramide | 1.407 | 1 | 2 |
CH3N3 | methyl azide | 1.249 | 2 | 3 |
1.149 | 3 | 4 | ||
CH3NHN2+ | methyl azide, protonated | 1.291 | 2 | 3 |
1.124 | 3 | 4 | ||
CH3NNCH3 | (Z)-1,2-Dimethyldiazene | 1.253 | 1 | 2 |
CH3NNCH3 | (E)-1,2-Dimethyldiazene | 1.252 | 1 | 2 |
CH3NHNHCH3 | dimethyl hydrazine | 1.439 | 1 | 2 |
N2O3 | Dinitrogen trioxide | 1.843 | 1 | 2 |
CH2N4 | 1H-Tetrazole | 1.360 | 2 | 3 |
1.292 | 3 | 4 | ||
1.374 | 4 | 5 | ||
C3H4N2 | 1H-Pyrazole | 1.363 | 7 | 9 |
CH5N3S | Hydrazinecarbothioamide | 1.420 | 2 | 10 |
N2O4 | Dinitrogen tetroxide | 1.789 | 1 | 2 |
C2H2N4 | sym-tetrazine | 1.336 | 4 | 5 |
1.336 | 3 | 6 | ||
CH3N5 | 5-Aminotetrazole | 1.381 | 3 | 4 |
1.295 | 4 | 5 | ||
1.377 | 5 | 6 | ||
C4H4N2 | Pyridazine | 1.348 | 9 | 10 |
C2H4N4 | 1H-Tetrazole, 5-methyl- | 1.369 | 7 | 8 |
1.377 | 1 | 9 | ||
1.300 | 8 | 9 | ||
C2H4N4 | 2H-Tetrazole, 2-methyl- | 1.324 | 4 | 5 |
1.343 | 3 | 6 | ||
1.342 | 5 | 6 | ||
C2H6N2O2 | Dimethylnitroamine | 1.396 | 11 | 12 |
C2H6N2O2 | (E)-Azodioxymethane | 1.317 | 1 | 2 |
CH6N4S | Carbonothioic dihydrazide | 1.410 | 3 | 4 |
1.428 | 5 | 6 | ||
C12H10N2 | azobenzene | 1.267 | 1 | 2 |