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/daug-cc-pVTZ
45 | ||||||||||||||||||||||||||||||||||
40 | ||||||||||||||||||||||||||||||||||
35 | ||||||||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||||||||
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 | 2.00 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.036 | 0.117 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NH2CNH+ | cyanamide, cn protonated | 1.003 |
Highest value | NH4Cl | Ammonium chloride | 1.818 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NH2 | Amino radical | 1.023 | 1 | 2 |
1.023 | 1 | 3 | ||
NH3 | Ammonia | 1.010 | 1 | 2 |
1.010 | 1 | 3 | ||
1.010 | 1 | 4 | ||
NH4 | Ammonium radical | 1.036 | 1 | 2 |
1.036 | 1 | 3 | ||
1.036 | 1 | 4 | ||
1.036 | 1 | 5 | ||
HNC+ | hydrogen isocyanide cation | 1.013 | 2 | 3 |
NNH+ | Dinitrogen monohydride cation | 1.031 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.062 | 1 | 2 |
LiNH2 | lithium amide | 1.011 | 2 | 3 |
1.011 | 2 | 4 | ||
NH2Cl | chloramine | 1.013 | 1 | 3 |
1.013 | 1 | 4 | ||
CH2NH | Methanimine | 1.017 | 2 | 5 |
CH2NH+ | Methanimine cation | 1.016 | 2 | 5 |
CHNH2 | aminomethylene | 1.011 | 2 | 4 |
1.006 | 2 | 5 | ||
NH3OH+ | N-protonated hydroxylamine | 1.023 | 1 | 4 |
1.024 | 1 | 5 | ||
1.024 | 1 | 6 | ||
NH2OH2+ | protonated hydroxylamine | 1.017 | 1 | 3 |
1.018 | 1 | 4 | ||
NH4Cl | Ammonium chloride | 1.011 | 1 | 3 |
1.011 | 1 | 4 | ||
1.011 | 1 | 5 | ||
1.818 | 1 | 6 | ||
SiH3NH2 | Silane, amino | 1.005 | 2 | 6 |
1.005 | 2 | 7 | ||
HN3+ | Hydrazoic acid cation | 1.036 | 1 | 4 |
NHCl2 | dichloroamine | 1.014 | 1 | 2 |
HNCNH | diiminomethane | 1.008 | 2 | 4 |
1.008 | 3 | 5 | ||
HNNNH+ | 1,2-Triazadienium | 1.028 | 2 | 4 |
1.028 | 3 | 5 | ||
NH3CN+ | cyanamide, amine protonated | 1.028 | 2 | 4 |
1.028 | 2 | 5 | ||
1.028 | 2 | 6 | ||
NH2CNH+ | cyanamide, cn protonated | 1.003 | 2 | 6 |
1.009 | 3 | 4 | ||
1.009 | 3 | 5 | ||
NHCHSH | Methanimidothioic acid | 1.015 | 1 | 4 |
NH2CHOH+ | Formamide, O-protonated | 1.010 | 3 | 5 |
1.009 | 3 | 6 |