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/aug-cc-pVQZ
20 | ||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
0.98 | 0.99 | 1.00 | 1.01 | 1.02 | 1.03 | 1.04 | 1.05 | 1.06 | 1.07 | 1.08 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.019 | 0.012 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBNH | Boranimine | 0.987 |
Highest value | HNO+ | Nitrosyl hydride cation | 1.063 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NH2 | Amino radical | 1.021 | 1 | 2 |
1.021 | 1 | 3 | ||
NH2+ | Amino cation | 1.028 | 1 | 2 |
1.028 | 1 | 3 | ||
NH3- | Ammonia anion | 1.013 | 1 | 2 |
1.013 | 1 | 3 | ||
1.013 | 1 | 4 | ||
NH3 | Ammonia | 1.008 | 1 | 2 |
1.008 | 1 | 3 | ||
1.008 | 1 | 4 | ||
NH3+ | ammonia cation | 1.018 | 1 | 2 |
1.018 | 1 | 3 | ||
1.018 | 1 | 4 | ||
NH4 | Ammonium radical | 1.033 | 1 | 2 |
1.033 | 1 | 3 | ||
1.033 | 1 | 4 | ||
1.033 | 1 | 5 | ||
NH4+ | ammonium cation | 1.018 | 1 | 2 |
1.018 | 1 | 3 | ||
1.018 | 1 | 4 | ||
1.018 | 1 | 5 | ||
NNH+ | Dinitrogen monohydride cation | 1.030 | 2 | 3 |
HNO | Nitrosyl hydride | 1.047 | 1 | 2 |
HNO+ | Nitrosyl hydride cation | 1.063 | 1 | 2 |
CNH2 | Aminomethylidyne radical | 1.013 | 2 | 3 |
1.013 | 2 | 4 | ||
HBNH | Boranimine | 0.987 | 2 | 4 |
N2H2 | (Z)-Diazene | 1.029 | 1 | 3 |
1.029 | 2 | 4 | ||
N2H2 | (E)-diazene | 1.025 | 1 | 3 |
1.025 | 2 | 4 | ||
H2NN | Isodiazene | 1.029 | 1 | 3 |
1.029 | 1 | 4 | ||
HCNH | methyleneazane | 1.013 | 2 | 4 |
NH2Cl | chloramine | 1.011 | 1 | 3 |
1.011 | 1 | 4 | ||
CH2NH+ | Methanimine cation | 1.015 | 2 | 5 |
CHNH2 | aminomethylene | 1.010 | 2 | 4 |
1.005 | 2 | 5 | ||
NH2OH | hydroxylamine | 1.011 | 1 | 4 |
1.011 | 1 | 5 | ||
BH2NH2 | Boranamine | 1.001 | 2 | 5 |
1.001 | 2 | 6 | ||
HN3 | hydrogen azide | 1.012 | 1 | 4 |
NHF2 | difluoramine | 1.019 | 1 | 2 |
NHCl2 | dichloroamine | 1.013 | 1 | 2 |
HNCNH | diiminomethane | 1.005 | 2 | 4 |
1.005 | 3 | 5 | ||
HNNNH+ | 1,2-Triazadienium | 1.025 | 2 | 4 |
1.025 | 3 | 5 | ||
NH3CN+ | cyanamide, amine protonated | 1.026 | 2 | 4 |
1.026 | 2 | 5 | ||
1.026 | 2 | 6 | ||
NHCHSH | Methanimidothioic acid | 1.013 | 1 | 4 |