Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD=FULL/daug-cc-pVTZ
20 | ||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.00 | 1.01 | 1.02 | 1.03 | 1.04 | 1.05 | 1.06 | 1.07 | 1.08 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.018 | 0.012 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BH2NH2 | Boranamine | 1.001 |
Highest value | HNO+ | Nitrosyl hydride cation | 1.062 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NH2 | Amino radical | 1.021 | 1 | 2 |
1.021 | 1 | 3 | ||
NH3 | Ammonia | 1.009 | 1 | 2 |
1.009 | 1 | 3 | ||
1.009 | 1 | 4 | ||
NH4 | Ammonium radical | 1.035 | 1 | 2 |
1.035 | 1 | 3 | ||
1.035 | 1 | 4 | ||
1.035 | 1 | 5 | ||
NNH+ | Dinitrogen monohydride cation | 1.031 | 2 | 3 |
HNO | Nitrosyl hydride | 1.047 | 1 | 2 |
HNO+ | Nitrosyl hydride cation | 1.062 | 1 | 2 |
LiNH2 | lithium amide | 1.010 | 2 | 3 |
1.010 | 2 | 4 | ||
H2NN | Isodiazene | 1.029 | 1 | 3 |
1.029 | 1 | 4 | ||
NH2Cl | chloramine | 1.011 | 1 | 3 |
1.011 | 1 | 4 | ||
CH2NH | Methanimine | 1.016 | 2 | 5 |
CH2NH+ | Methanimine cation | 1.016 | 2 | 5 |
CHNH2 | aminomethylene | 1.010 | 2 | 4 |
1.005 | 2 | 5 | ||
NH2OH | hydroxylamine | 1.012 | 1 | 4 |
1.012 | 1 | 5 | ||
BH2NH2 | Boranamine | 1.001 | 2 | 5 |
1.001 | 2 | 6 | ||
NH3OH+ | N-protonated hydroxylamine | 1.022 | 1 | 4 |
1.023 | 1 | 5 | ||
1.023 | 1 | 6 | ||
CH3NH2 | methyl amine | 1.009 | 2 | 6 |
1.009 | 2 | 7 | ||
SiH3NH2 | Silane, amino | 1.002 | 2 | 6 |
1.002 | 2 | 7 | ||
HN3 | hydrogen azide | 1.012 | 1 | 4 |
HN3+ | Hydrazoic acid cation | 1.033 | 1 | 4 |
NHF2 | difluoramine | 1.020 | 1 | 2 |
NHCl2 | dichloroamine | 1.013 | 1 | 2 |
HNCNH | diiminomethane | 1.007 | 2 | 4 |
1.007 | 3 | 5 | ||
HNNNH+ | 1,2-Triazadienium | 1.026 | 2 | 4 |
1.026 | 3 | 5 | ||
NH3CN+ | cyanamide, amine protonated | 1.027 | 2 | 4 |
1.027 | 2 | 5 | ||
1.027 | 2 | 6 | ||
NHCHSH | Methanimidothioic acid | 1.014 | 1 | 4 |
NH2CHOH+ | Formamide, O-protonated | 1.009 | 3 | 5 |
1.008 | 3 | 6 | ||
HNCCNH | Ethenediimine | 1.018 | 3 | 5 |
1.018 | 4 | 6 |