Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(T)=FULL/daug-cc-pVTZ
60 | |||||||||||||||||||||||||||||||
50 | |||||||||||||||||||||||||||||||
40 | |||||||||||||||||||||||||||||||
30 | |||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.00 | 1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.033 | 0.102 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BH2NH2 | Boranamine | 1.003 |
Highest value | NH4Cl | Ammonium chloride | 1.789 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NH2 | Amino radical | 1.024 | 1 | 2 |
1.024 | 1 | 3 | ||
NH3 | Ammonia | 1.012 | 1 | 2 |
1.012 | 1 | 3 | ||
1.012 | 1 | 4 | ||
NH4 | Ammonium radical | 1.038 | 1 | 2 |
1.038 | 1 | 3 | ||
1.038 | 1 | 4 | ||
1.038 | 1 | 5 | ||
HNC+ | hydrogen isocyanide cation | 1.016 | 2 | 3 |
NNH+ | Dinitrogen monohydride cation | 1.033 | 2 | 3 |
HNO | Nitrosyl hydride | 1.052 | 1 | 2 |
HNO+ | Nitrosyl hydride cation | 1.065 | 1 | 2 |
LiNH2 | lithium amide | 1.013 | 2 | 3 |
1.013 | 2 | 4 | ||
H2NN | Isodiazene | 1.033 | 1 | 3 |
1.033 | 1 | 4 | ||
NH2Cl | chloramine | 1.015 | 1 | 3 |
1.015 | 1 | 4 | ||
CH2NH | Methanimine | 1.019 | 2 | 5 |
CH2NH+ | Methanimine cation | 1.018 | 2 | 5 |
CHNH2 | aminomethylene | 1.013 | 2 | 4 |
1.008 | 2 | 5 | ||
NH2OH | hydroxylamine | 1.015 | 1 | 4 |
1.015 | 1 | 5 | ||
NH2OH+ | Hydroxylamine cation | 1.017 | 1 | 4 |
1.016 | 1 | 5 | ||
BH2NH2 | Boranamine | 1.003 | 2 | 5 |
1.003 | 2 | 6 | ||
NH3OH+ | N-protonated hydroxylamine | 1.024 | 1 | 4 |
1.025 | 1 | 5 | ||
1.025 | 1 | 6 | ||
NH2OH2+ | protonated hydroxylamine | 1.019 | 1 | 3 |
1.019 | 1 | 4 | ||
NH4Cl | Ammonium chloride | 1.012 | 1 | 3 |
1.012 | 1 | 4 | ||
1.012 | 1 | 5 | ||
1.789 | 1 | 6 | ||
CH3NH2 | methyl amine | 1.012 | 2 | 6 |
1.012 | 2 | 7 | ||
SiH3NH2 | Silane, amino | 1.005 | 2 | 6 |
1.005 | 2 | 7 | ||
HN3 | hydrogen azide | 1.015 | 1 | 4 |
NHF2 | difluoramine | 1.024 | 1 | 2 |
HNCNH | diiminomethane | 1.009 | 2 | 4 |
1.009 | 3 | 5 | ||
HNNNH+ | 1,2-Triazadienium | 1.027 | 2 | 4 |
1.027 | 3 | 5 | ||
NH2CNH+ | cyanamide, cn protonated | 1.005 | 2 | 6 |
1.010 | 3 | 4 | ||
1.010 | 3 | 5 | ||
NHCHSH | Methanimidothioic acid | 1.017 | 1 | 4 |
NH2CHOH+ | Formamide, O-protonated | 1.012 | 3 | 5 |
1.011 | 3 | 6 | ||
HNCCNH | Ethenediimine | 1.021 | 3 | 5 |
1.021 | 4 | 6 | ||
CH3C(OH)=NH | Ethaninidic acid | 1.014 | 3 | 8 |