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/STO-3G
20 | |||||||||||||||||||||||||
15 | |||||||||||||||||||||||||
10 | |||||||||||||||||||||||||
5 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.00 | 1.05 | 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.104 | 0.072 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNB | hydrogen nitrogen boron | 1.031 |
Highest value | NH3- | Ammonia anion | 1.299 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NH2 | Amino radical | 1.079 | 1 | 2 |
1.079 | 1 | 3 | ||
NH2+ | Amino cation | 1.088 | 1 | 2 |
1.088 | 1 | 3 | ||
NH3- | Ammonia anion | 1.299 | 1 | 2 |
1.299 | 1 | 3 | ||
1.299 | 1 | 4 | ||
NH3+ | ammonia cation | 1.069 | 1 | 2 |
1.069 | 1 | 3 | ||
1.069 | 1 | 4 | ||
NH4 | Ammonium radical | 1.218 | 1 | 2 |
1.218 | 1 | 3 | ||
1.218 | 1 | 4 | ||
1.218 | 1 | 5 | ||
HNC+ | hydrogen isocyanide cation | 1.073 | 2 | 3 |
HNB | hydrogen nitrogen boron | 1.031 | 1 | 3 |
HNO | Nitrosyl hydride | 1.113 | 1 | 2 |
HNS- | Sulfur imide anion | 1.104 | 2 | 3 |
CNH2 | Aminomethylidyne radical | 1.048 | 2 | 3 |
1.048 | 2 | 4 | ||
N2H2+ | trans-diazene cation | 1.099 | 1 | 3 |
1.099 | 2 | 4 | ||
HCNH | methyleneazane | 1.076 | 2 | 4 |
CH2NH+ | Methanimine cation | 1.074 | 2 | 5 |
NH2OH+ | Hydroxylamine cation | 1.062 | 1 | 4 |
1.060 | 1 | 5 | ||
N2H4+ | hydrazine cation | 1.060 | 1 | 3 |
1.060 | 1 | 5 | ||
1.060 | 2 | 4 | ||
1.060 | 2 | 6 | ||
NH3OH+ | N-protonated hydroxylamine | 1.068 | 1 | 4 |
1.071 | 1 | 5 | ||
1.071 | 1 | 6 | ||
NH2OH2+ | protonated hydroxylamine | 1.078 | 1 | 3 |
1.078 | 1 | 4 | ||
CH3NH2+ | methyl amine cation | 1.068 | 2 | 6 |
1.068 | 2 | 7 | ||
HN3 | hydrogen azide | 1.083 | 1 | 4 |
HN3+ | Hydrazoic acid cation | 1.112 | 1 | 4 |
C3H4N2 | 1H-Imidazole | 1.043 | 1 | 6 |