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/aug-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 |
---|---|
1.029 | 0.093 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NH2CONH2 | Urea | 1.000 |
Highest value | NH4Cl | Ammonium chloride | 1.745 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NH2 | Amino radical | 1.023 | 1 | 2 |
1.023 | 1 | 3 | ||
NH3 | Ammonia | 1.011 | 1 | 2 |
1.011 | 1 | 3 | ||
1.011 | 1 | 4 | ||
NH4 | Ammonium radical | 1.040 | 1 | 2 |
1.040 | 1 | 3 | ||
1.040 | 1 | 4 | ||
1.040 | 1 | 5 | ||
HNC+ | hydrogen isocyanide cation | 1.018 | 2 | 3 |
HNO | Nitrosyl hydride | 1.054 | 1 | 2 |
HNO+ | Nitrosyl hydride cation | 1.070 | 1 | 2 |
LiNH2 | lithium amide | 1.013 | 2 | 3 |
1.013 | 2 | 4 | ||
H2NN | Isodiazene | 1.038 | 1 | 3 |
1.038 | 1 | 4 | ||
NH2Cl | chloramine | 1.015 | 1 | 3 |
1.015 | 1 | 4 | ||
CH2NH | Methanimine | 1.018 | 2 | 5 |
CH2NH+ | Methanimine cation | 1.018 | 2 | 5 |
CHNH2 | aminomethylene | 1.015 | 2 | 4 |
1.009 | 2 | 5 | ||
NH2OH | hydroxylamine | 1.014 | 1 | 4 |
1.014 | 1 | 5 | ||
BH2NH2 | Boranamine | 1.004 | 2 | 5 |
1.004 | 2 | 6 | ||
NH4Cl | Ammonium chloride | 1.012 | 1 | 3 |
1.012 | 1 | 4 | ||
1.012 | 1 | 5 | ||
1.745 | 1 | 6 | ||
CH3NH2 | methyl amine | 1.010 | 2 | 6 |
1.010 | 2 | 7 | ||
SiH3NH2 | Silane, amino | 1.006 | 2 | 6 |
1.006 | 2 | 7 | ||
BH3NH3 | borane ammonia | 1.013 | 2 | 6 |
1.013 | 2 | 7 | ||
1.013 | 2 | 8 | ||
HN3 | hydrogen azide | 1.016 | 1 | 4 |
HN3+ | Hydrazoic acid cation | 1.037 | 1 | 4 |
NHCl2 | dichloroamine | 1.018 | 1 | 2 |
HNCNH | diiminomethane | 1.009 | 2 | 4 |
1.009 | 3 | 5 | ||
NH2NN+ | hydrazoic acid, protonated | 1.017 | 3 | 4 |
1.017 | 3 | 5 | ||
HNNNH+ | 1,2-Triazadienium | 1.028 | 2 | 4 |
1.028 | 3 | 5 | ||
CHONH2 | formamide | 1.005 | 3 | 5 |
1.002 | 3 | 6 | ||
CHSNH2 | thioformamide | 1.006 | 3 | 5 |
1.004 | 3 | 6 | ||
NHCHSH | Methanimidothioic acid | 1.017 | 1 | 4 |
HNCCNH | Ethenediimine | 1.021 | 3 | 5 |
1.021 | 4 | 6 | ||
NH2CONH2 | Urea | 1.001 | 3 | 5 |
1.000 | 3 | 6 | ||
1.001 | 4 | 7 | ||
1.000 | 4 | 8 | ||
HCONHCH3 | N-methylformamide | 1.003 | 3 | 6 |
C4H5N | Pyrrole | 1.002 | 1 | 2 |
NH(C2H5)2 | diethylamine | 1.013 | 1 | 6 |
HN=C=C(CN)2 | Dicyanoketenimine | 1.014 | 3 | 8 |