Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP=FULLultrafine/cc-pVDZ
70 | |||||||||||||||||||||||||||||||
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 |
---|---|
1.039 | 0.081 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NH2CONH2 | Urea | 1.008 |
Highest value | NH4Cl | Ammonium chloride | 1.730 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NH2 | Amino radical | 1.036 | 1 | 2 |
1.036 | 1 | 3 | ||
NH3- | Ammonia anion | 1.076 | 1 | 2 |
1.076 | 1 | 3 | ||
1.076 | 1 | 4 | ||
NH3 | Ammonia | 1.023 | 1 | 2 |
1.023 | 1 | 3 | ||
1.023 | 1 | 4 | ||
NH3+ | ammonia cation | 1.031 | 1 | 2 |
1.031 | 1 | 3 | ||
1.031 | 1 | 4 | ||
NH4 | Ammonium radical | 1.072 | 1 | 2 |
1.072 | 1 | 3 | ||
1.072 | 1 | 4 | ||
1.072 | 1 | 5 | ||
HNC+ | hydrogen isocyanide cation | 1.028 | 2 | 3 |
HNO- | Nitrosyl hydride anion | 1.089 | 1 | 2 |
HNO | Nitrosyl hydride | 1.070 | 1 | 2 |
HNO+ | Nitrosyl hydride cation | 1.081 | 1 | 2 |
LiNH2 | lithium amide | 1.023 | 2 | 3 |
1.023 | 2 | 4 | ||
H2NN | Isodiazene | 1.052 | 1 | 3 |
1.052 | 1 | 4 | ||
NH2F | monofluoroamine | 1.027 | 1 | 3 |
1.027 | 1 | 4 | ||
NH2Cl | chloramine | 1.026 | 1 | 3 |
1.026 | 1 | 4 | ||
CH2NH | Methanimine | 1.030 | 2 | 5 |
CH2NH+ | Methanimine cation | 1.028 | 2 | 5 |
CHNH2 | aminomethylene | 1.025 | 2 | 4 |
1.018 | 2 | 5 | ||
NH2OH | hydroxylamine | 1.025 | 1 | 4 |
1.025 | 1 | 5 | ||
NH2OH+ | Hydroxylamine cation | 1.028 | 1 | 4 |
1.027 | 1 | 5 | ||
BH2NH2 | Boranamine | 1.012 | 2 | 5 |
1.012 | 2 | 6 | ||
NH4Cl | Ammonium chloride | 1.022 | 1 | 3 |
1.022 | 1 | 4 | ||
1.022 | 1 | 5 | ||
1.730 | 1 | 6 | ||
CH3NH2 | methyl amine | 1.021 | 2 | 6 |
1.021 | 2 | 7 | ||
CH3NH2+ | methyl amine cation | 1.027 | 2 | 6 |
1.027 | 2 | 7 | ||
SiH3NH2 | Silane, amino | 1.019 | 2 | 6 |
1.019 | 2 | 7 | ||
BH3NH3 | borane ammonia | 1.021 | 2 | 6 |
1.021 | 2 | 7 | ||
1.021 | 2 | 8 | ||
HN3 | hydrogen azide | 1.026 | 1 | 4 |
HN3+ | Hydrazoic acid cation | 1.048 | 1 | 4 |
NHCl2 | dichloroamine | 1.030 | 1 | 2 |
HNCNH | diiminomethane | 1.020 | 2 | 4 |
1.020 | 3 | 5 | ||
NH2CN | cyanamide | 1.018 | 3 | 4 |
1.018 | 3 | 5 | ||
NH2NN+ | hydrazoic acid, protonated | 1.027 | 3 | 4 |
1.027 | 3 | 5 | ||
HNNNH+ | 1,2-Triazadienium | 1.038 | 2 | 4 |
1.038 | 3 | 5 | ||
CHSNH2 | thioformamide | 1.014 | 3 | 5 |
1.012 | 3 | 6 | ||
NHCHSH | Methanimidothioic acid | 1.028 | 1 | 4 |
NH2BHNH2 | diaminoborane | 1.009 | 3 | 5 |
1.011 | 3 | 6 | ||
1.009 | 4 | 7 | ||
1.011 | 4 | 8 | ||
HNCCNH | Ethenediimine | 1.032 | 3 | 5 |
1.032 | 4 | 6 | ||
NH2CONH2 | Urea | 1.009 | 3 | 5 |
1.008 | 3 | 6 | ||
1.009 | 4 | 7 | ||
1.008 | 4 | 8 | ||
HCONHCH3 | N-methylformamide | 1.012 | 3 | 6 |
C3H4N2 | 1H-Imidazole | 1.011 | 1 | 6 |
C4H5N | Pyrrole | 1.010 | 1 | 2 |
NH(C2H5)2 | diethylamine | 1.023 | 1 | 6 |
HN=C=C(CN)2 | Dicyanoketenimine | 1.025 | 3 | 8 |