Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP3/6-31G*
20 | |||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.00 | 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 |
---|---|
1.279 | 0.126 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HN3+ | Hydrazoic acid cation | 1.091 |
Highest value | N2O3 | Dinitrogen trioxide | 1.735 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2- | nitrogen diatomic anion | 1.201 | 1 | 2 |
N2 | Nitrogen diatomic | 1.106 | 1 | 2 |
N2+ | diatomic nitrogen cation | 1.114 | 1 | 2 |
NNH+ | Dinitrogen monohydride cation | 1.099 | 1 | 2 |
N2H2 | (Z)-Diazene | 1.247 | 1 | 2 |
N2H2 | (E)-diazene | 1.250 | 1 | 2 |
N2H2+ | trans-diazene cation | 1.170 | 1 | 2 |
N2H4 | Hydrazine | 1.439 | 1 | 2 |
N2H4+ | hydrazine cation | 1.314 | 1 | 2 |
N2H5+ | protonated hydrazine | 1.449 | 1 | 2 |
N3 | azide radical | 1.178 | 1 | 2 |
1.178 | 1 | 3 | ||
CN2 | 3H-Diazirin-3-ylidene | 1.281 | 2 | 3 |
N2O- | Nitrous oxide anion | 1.173 | 1 | 2 |
N2O | Nitrous oxide | 1.126 | 1 | 2 |
NNS | Nitrogen sulfide | 1.125 | 1 | 2 |
HN3 | hydrogen azide | 1.250 | 1 | 2 |
1.132 | 2 | 3 | ||
HN3+ | Hydrazoic acid cation | 1.339 | 1 | 2 |
1.091 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.107 | 1 | 2 |
HNNO+ | Nitrous oxide, N-protonated | 1.145 | 1 | 2 |
CH2N2 | diazirine | 1.230 | 2 | 3 |
CH2NN | diazomethane | 1.141 | 2 | 3 |
HNNNH+ | 1,2-Triazadienium | 1.180 | 1 | 2 |
1.180 | 1 | 3 | ||
NH2NO | Nitrosamide | 1.342 | 2 | 3 |
N2F2 | Dinitrogen difluoride, (E)- | 1.232 | 2 | 3 |
N2F2 | (Z)-Difluorodiazene | 1.227 | 2 | 3 |
NH2NO2 | nitramide | 1.388 | 1 | 2 |
CH3N3 | methyl azide | 1.242 | 2 | 3 |
1.135 | 3 | 4 | ||
CH3NHN2+ | methyl azide, protonated | 1.282 | 2 | 3 |
1.115 | 3 | 4 | ||
CH3NNCH3 | (Z)-1,2-Dimethyldiazene | 1.246 | 1 | 2 |
CH3NNCH3 | (E)-1,2-Dimethyldiazene | 1.245 | 1 | 2 |
CH3NHNHCH3 | dimethyl hydrazine | 1.428 | 1 | 2 |
N2O3 | Dinitrogen trioxide | 1.735 | 1 | 2 |
CH2N4 | 1H-Tetrazole | 1.346 | 2 | 3 |
1.285 | 3 | 4 | ||
1.365 | 4 | 5 | ||
C3H4N2 | 1H-Pyrazole | 1.347 | 7 | 9 |
CH5N3S | Hydrazinecarbothioamide | 1.407 | 2 | 10 |
N2O4 | Dinitrogen tetroxide | 1.676 | 1 | 2 |
C2H2N4 | sym-tetrazine | 1.324 | 4 | 5 |
1.324 | 3 | 6 | ||
CH3N5 | 5-Aminotetrazole | 1.355 | 3 | 4 |
1.287 | 4 | 5 | ||
1.368 | 5 | 6 | ||
C4H4N2 | Pyridazine | 1.341 | 9 | 10 |
C2H4N4 | 1H-Tetrazole, 5-methyl- | 1.347 | 7 | 8 |
1.365 | 1 | 9 | ||
1.291 | 8 | 9 | ||
C2H4N4 | 2H-Tetrazole, 2-methyl- | 1.315 | 4 | 5 |
1.326 | 3 | 6 | ||
1.323 | 5 | 6 | ||
C2H6N2O2 | Dimethylnitroamine | 1.377 | 11 | 12 |
C2H6N2O2 | (E)-Azodioxymethane | 1.294 | 1 | 2 |
CH6N4S | Carbonothioic dihydrazide | 1.398 | 3 | 4 |
1.413 | 5 | 6 | ||
C12H10N2 | azobenzene | 1.254 | 1 | 2 |