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-pVDZ
30 | ||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.01 | 1.02 | 1.03 | 1.04 | 1.05 | 1.06 | 1.07 | 1.08 | 1.09 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.027 | 0.012 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH3CSNH2 | Ethanethioamide | 1.011 |
Highest value | HNO+ | Nitrosyl hydride cation | 1.074 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NH2 | Amino radical | 1.034 | 1 | 2 |
1.034 | 1 | 3 | ||
NH3 | Ammonia | 1.021 | 1 | 2 |
1.021 | 1 | 3 | ||
1.021 | 1 | 4 | ||
NH4 | Ammonium radical | 1.044 | 1 | 2 |
1.044 | 1 | 3 | ||
1.044 | 1 | 4 | ||
1.044 | 1 | 5 | ||
HNC+ | hydrogen isocyanide cation | 1.026 | 2 | 3 |
NNH+ | Dinitrogen monohydride cation | 1.041 | 2 | 3 |
HNO | Nitrosyl hydride | 1.062 | 1 | 2 |
HNO+ | Nitrosyl hydride cation | 1.074 | 1 | 2 |
LiNH2 | lithium amide | 1.022 | 2 | 3 |
1.022 | 2 | 4 | ||
H2NN | Isodiazene | 1.040 | 1 | 3 |
1.040 | 1 | 4 | ||
NH2Cl | chloramine | 1.024 | 1 | 3 |
1.024 | 1 | 4 | ||
CH2NH | Methanimine | 1.028 | 2 | 5 |
CH2NH+ | Methanimine cation | 1.026 | 2 | 5 |
CHNH2 | aminomethylene | 1.020 | 2 | 4 |
1.015 | 2 | 5 | ||
NH2OH | hydroxylamine | 1.023 | 1 | 4 |
1.023 | 1 | 5 | ||
NH2OH+ | Hydroxylamine cation | 1.025 | 1 | 4 |
1.024 | 1 | 5 | ||
BH2NH2 | Boranamine | 1.012 | 2 | 5 |
1.012 | 2 | 6 | ||
NH3OH+ | N-protonated hydroxylamine | 1.030 | 1 | 4 |
1.031 | 1 | 5 | ||
1.031 | 1 | 6 | ||
NH2OH2+ | protonated hydroxylamine | 1.028 | 1 | 3 |
1.028 | 1 | 4 | ||
CH3NH2 | methyl amine | 1.020 | 2 | 6 |
1.020 | 2 | 7 | ||
SiH3NH2 | Silane, amino | 1.016 | 2 | 6 |
1.016 | 2 | 7 | ||
HN3 | hydrogen azide | 1.025 | 1 | 4 |
HN3+ | Hydrazoic acid cation | 1.046 | 1 | 4 |
NHF2 | difluoramine | 1.033 | 1 | 2 |
NHCl2 | dichloroamine | 1.028 | 1 | 2 |
HNCNH | diiminomethane | 1.019 | 2 | 4 |
1.019 | 3 | 5 | ||
HNNNH+ | 1,2-Triazadienium | 1.037 | 2 | 4 |
1.037 | 3 | 5 | ||
NH3CN+ | cyanamide, amine protonated | 1.035 | 2 | 4 |
1.035 | 2 | 5 | ||
1.035 | 2 | 6 | ||
NH2CNH+ | cyanamide, cn protonated | 1.012 | 2 | 6 |
1.016 | 3 | 4 | ||
1.016 | 3 | 5 | ||
NHCHSH | Methanimidothioic acid | 1.026 | 1 | 4 |
NH2CHOH+ | Formamide, O-protonated | 1.019 | 3 | 5 |
1.017 | 3 | 6 | ||
HNCCNH | Ethenediimine | 1.029 | 3 | 5 |
1.029 | 4 | 6 | ||
CH3C(OH)=NH | Ethaninidic acid | 1.022 | 3 | 8 |
CH3CSNH2 | Ethanethioamide | 1.011 | 4 | 8 |
1.011 | 4 | 9 | ||
H2NCHCHNH2 | diaminoethylene | 1.019 | 3 | 7 |
1.019 | 3 | 9 | ||
1.019 | 4 | 8 | ||
1.019 | 4 | 10 |