Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B97D3/daug-cc-pVTZ
40 | ||||||||||||||||||||||||||||||||||
35 | ||||||||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.00 | 1.01 | 1.02 | 1.03 | 1.04 | 1.05 | 1.06 | 1.07 | 1.08 | 1.09 | 1.10 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.024 | 0.015 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CHONH2 | formamide | 1.007 |
Highest value | HNO+ | Nitrosyl hydride cation | 1.080 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NH2 | Amino radical | 1.032 | 1 | 2 |
1.032 | 1 | 3 | ||
NH3 | Ammonia | 1.017 | 1 | 2 |
1.017 | 1 | 3 | ||
1.017 | 1 | 4 | ||
NH3+ | ammonia cation | 1.027 | 1 | 2 |
1.027 | 1 | 3 | ||
1.027 | 1 | 4 | ||
NH4 | Ammonium radical | 1.051 | 1 | 2 |
1.051 | 1 | 3 | ||
1.051 | 1 | 4 | ||
1.051 | 1 | 5 | ||
HNC+ | hydrogen isocyanide cation | 1.024 | 2 | 3 |
HNO- | Nitrosyl hydride anion | 1.069 | 1 | 2 |
HNO | Nitrosyl hydride | 1.077 | 1 | 2 |
HNO+ | Nitrosyl hydride cation | 1.080 | 1 | 2 |
LiNH2 | lithium amide | 1.018 | 2 | 3 |
1.018 | 2 | 4 | ||
H2NN | Isodiazene | 1.055 | 1 | 3 |
1.055 | 1 | 4 | ||
NH2F | monofluoroamine | 1.026 | 1 | 3 |
1.026 | 1 | 4 | ||
NH2Cl | chloramine | 1.022 | 1 | 3 |
1.022 | 1 | 4 | ||
CH2NH | Methanimine | 1.025 | 2 | 5 |
CH2NH+ | Methanimine cation | 1.023 | 2 | 5 |
CHNH2 | aminomethylene | 1.025 | 2 | 4 |
1.015 | 2 | 5 | ||
NH2OH | hydroxylamine | 1.022 | 1 | 4 |
1.022 | 1 | 5 | ||
NH2OH+ | Hydroxylamine cation | 1.023 | 1 | 4 |
1.022 | 1 | 5 | ||
NH2SH | Thiohydroxylamine | 1.016 | 1 | 4 |
1.016 | 1 | 5 | ||
N2H4 | Hydrazine | 1.020 | 1 | 3 |
1.016 | 1 | 5 | ||
1.020 | 2 | 4 | ||
1.016 | 2 | 6 | ||
N2H4+ | hydrazine cation | 1.015 | 1 | 3 |
1.015 | 1 | 5 | ||
1.015 | 2 | 4 | ||
1.015 | 2 | 6 | ||
BH2NH2 | Boranamine | 1.009 | 2 | 5 |
1.009 | 2 | 6 | ||
CH3NH2 | methyl amine | 1.016 | 2 | 6 |
1.016 | 2 | 7 | ||
CH3NH2+ | methyl amine cation | 1.021 | 2 | 6 |
1.021 | 2 | 7 | ||
SiH3NH2 | Silane, amino | 1.011 | 2 | 6 |
1.011 | 2 | 7 | ||
BH3NH3 | borane ammonia | 1.018 | 2 | 6 |
1.018 | 2 | 7 | ||
1.018 | 2 | 8 | ||
HN3 | hydrogen azide | 1.021 | 1 | 4 |
HN3+ | Hydrazoic acid cation | 1.044 | 1 | 4 |
NHCl2 | dichloroamine | 1.027 | 1 | 2 |
HNCNH | diiminomethane | 1.014 | 2 | 4 |
1.014 | 3 | 5 | ||
NH2CN | cyanamide | 1.013 | 3 | 4 |
1.013 | 3 | 5 | ||
NH2NN+ | hydrazoic acid, protonated | 1.022 | 3 | 4 |
1.022 | 3 | 5 | ||
HNNNH+ | 1,2-Triazadienium | 1.032 | 2 | 4 |
1.032 | 3 | 5 | ||
CHONH2 | formamide | 1.009 | 3 | 5 |
1.007 | 3 | 6 | ||
NHCHSH | Methanimidothioic acid | 1.022 | 1 | 4 |
HNCCNH | Ethenediimine | 1.027 | 3 | 5 |
1.027 | 4 | 6 | ||
HCONHCH3 | N-methylformamide | 1.011 | 3 | 6 |
H2NCHCHNH2 | diaminoethylene | 1.014 | 3 | 7 |
1.015 | 3 | 9 | ||
1.014 | 4 | 8 | ||
1.015 | 4 | 10 | ||
NH3BF3 | Amminetrifluoroboron | 1.018 | 1 | 6 |
1.018 | 1 | 7 | ||
1.018 | 1 | 8 |