Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROMP2/6-31G**
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0 | ||||||||||||||||||||||||||||||||||
0.99 | 1.00 | 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 |
---|---|
1.031 | 0.022 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNB | hydrogen nitrogen boron | 0.994 |
Highest value | NH3- | Ammonia anion | 1.079 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NH2 | Amino radical | 1.024 | 1 | 2 |
1.024 | 1 | 3 | ||
NH2+ | Amino cation | 1.029 | 1 | 2 |
1.029 | 1 | 3 | ||
NH3- | Ammonia anion | 1.079 | 1 | 2 |
1.079 | 1 | 3 | ||
1.079 | 1 | 4 | ||
NH3+ | ammonia cation | 1.021 | 1 | 2 |
1.021 | 1 | 3 | ||
1.021 | 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 | 1.021 | 2 | 3 |
HNB | hydrogen nitrogen boron | 0.994 | 1 | 3 |
HNO | Nitrosyl hydride | 1.053 | 1 | 2 |
HNO+ | Nitrosyl hydride cation | 1.064 | 1 | 2 |
HNS- | Sulfur imide anion | 1.030 | 2 | 3 |
CNH2 | Aminomethylidyne radical | 1.017 | 2 | 3 |
1.017 | 2 | 4 | ||
N2H2+ | trans-diazene cation | 1.039 | 1 | 3 |
1.039 | 2 | 4 | ||
HCNH | methyleneazane | 1.024 | 2 | 4 |
H2NO | nitroxide | 1.013 | 1 | 3 |
1.013 | 1 | 4 | ||
CH2NH+ | Methanimine cation | 1.022 | 2 | 5 |
NH2OH+ | Hydroxylamine cation | 1.018 | 1 | 4 |
1.017 | 1 | 5 | ||
N2H4+ | hydrazine cation | 1.013 | 1 | 3 |
1.013 | 1 | 5 | ||
1.013 | 2 | 4 | ||
1.013 | 2 | 6 | ||
NH3OH+ | N-protonated hydroxylamine | 1.026 | 1 | 4 |
1.027 | 1 | 5 | ||
1.027 | 1 | 6 | ||
NH2OH2+ | protonated hydroxylamine | 1.020 | 1 | 3 |
1.020 | 1 | 4 | ||
CH3NH2+ | methyl amine cation | 1.020 | 2 | 6 |
1.020 | 2 | 7 | ||
HN3 | hydrogen azide | 1.019 | 1 | 4 |
HN3+ | Hydrazoic acid cation | 1.038 | 1 | 4 |
C3H4N2 | 1H-Imidazole | 1.007 | 1 | 6 |