Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4/6-31G*
25 | ||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
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 |
---|---|
1.345 | 0.497 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HN3+ | Hydrazoic acid cation | 1.100 |
Highest value | ONNO | NO dimer | 4.441 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2- | nitrogen diatomic anion | 1.224 | 1 | 2 |
N2 | Nitrogen diatomic | 1.128 | 1 | 2 |
N2+ | diatomic nitrogen cation | 1.156 | 1 | 2 |
NNH+ | Dinitrogen monohydride cation | 1.123 | 1 | 2 |
N2H2 | (Z)-Diazene | 1.264 | 1 | 2 |
N2H2 | (E)-diazene | 1.270 | 1 | 2 |
N2H2+ | trans-diazene cation | 1.189 | 1 | 2 |
N2H4 | Hydrazine | 1.450 | 1 | 2 |
N2H4+ | hydrazine cation | 1.322 | 1 | 2 |
N2H5+ | protonated hydrazine | 1.458 | 1 | 2 |
N3 | azide radical | 1.194 | 1 | 2 |
1.194 | 1 | 3 | ||
CN2 | 3H-Diazirin-3-ylidene | 1.308 | 2 | 3 |
N2O- | Nitrous oxide anion | 1.181 | 1 | 2 |
N2O | Nitrous oxide | 1.172 | 1 | 2 |
NNS | Nitrogen sulfide | 1.170 | 1 | 2 |
HN3 | hydrogen azide | 1.259 | 1 | 2 |
1.164 | 2 | 3 | ||
HN3+ | Hydrazoic acid cation | 1.347 | 1 | 2 |
1.100 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.140 | 1 | 2 |
HNNO+ | Nitrous oxide, N-protonated | 1.176 | 1 | 2 |
CH2N2 | diazirine | 1.256 | 2 | 3 |
CH2NN | diazomethane | 1.161 | 2 | 3 |
HNNNH+ | 1,2-Triazadienium | 1.191 | 1 | 2 |
1.191 | 1 | 3 | ||
NH2NO | Nitrosamide | 1.356 | 2 | 3 |
ONNO | NO dimer | 4.441 | 1 | 2 |
N2F2 | Dinitrogen difluoride, (E)- | 1.254 | 2 | 3 |
N2F2 | (Z)-Difluorodiazene | 1.244 | 2 | 3 |
NH2NO2 | nitramide | 1.418 | 1 | 2 |
CH3N3 | methyl azide | 1.252 | 2 | 3 |
1.170 | 3 | 4 | ||
CH3NHN2+ | methyl azide, protonated | 1.300 | 2 | 3 |
1.143 | 3 | 4 | ||
CH3NNCH3 | (Z)-1,2-Dimethyldiazene | 1.264 | 1 | 2 |
CH3NNCH3 | (E)-1,2-Dimethyldiazene | 1.265 | 1 | 2 |
CH3NHNHCH3 | dimethyl hydrazine | 1.438 | 1 | 2 |
N2O3 | Dinitrogen trioxide | 2.095 | 1 | 2 |
CH2N4 | 1H-Tetrazole | 1.362 | 2 | 3 |
1.313 | 3 | 4 | ||
1.379 | 4 | 5 | ||
C2H2N4 | sym-tetrazine | 1.344 | 4 | 5 |
1.344 | 3 | 6 |