Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
ROHF/6-311G**
16 | |||||||||||||||||||||||||||||||
14 | |||||||||||||||||||||||||||||||
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
0.98 | 0.99 | 1.00 | 1.01 | 1.02 | 1.03 | 1.04 | 1.05 | 1.06 | 1.07 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.014 | 0.016 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNB | hydrogen nitrogen boron | 0.981 |
Highest value | HNO+ | Nitrosyl hydride cation | 1.053 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NH2 | Amino radical | 1.011 | 1 | 2 |
1.011 | 1 | 3 | ||
NH2+ | Amino cation | 1.020 | 1 | 2 |
1.020 | 1 | 3 | ||
NH3- | Ammonia anion | 1.035 | 1 | 2 |
1.035 | 1 | 3 | ||
1.035 | 1 | 4 | ||
NH3+ | ammonia cation | 1.011 | 1 | 2 |
1.011 | 1 | 3 | ||
1.011 | 1 | 4 | ||
NH4 | Ammonium radical | 1.036 | 1 | 2 |
1.036 | 1 | 3 | ||
1.036 | 1 | 4 | ||
1.036 | 1 | 5 | ||
HNC+ | hydrogen isocyanide cation | 1.008 | 2 | 3 |
HNB | hydrogen nitrogen boron | 0.981 | 1 | 3 |
HNO | Nitrosyl hydride | 1.032 | 1 | 2 |
HNO+ | Nitrosyl hydride cation | 1.053 | 1 | 2 |
HNS- | Sulfur imide anion | 1.010 | 2 | 3 |
CNH2 | Aminomethylidyne radical | 1.002 | 2 | 3 |
1.002 | 2 | 4 | ||
N2H2+ | trans-diazene cation | 1.027 | 1 | 3 |
1.027 | 2 | 4 | ||
HCNH | methyleneazane | 1.007 | 2 | 4 |
CH2NH+ | Methanimine cation | 1.009 | 2 | 5 |
NH2OH+ | Hydroxylamine cation | 1.009 | 1 | 4 |
1.008 | 1 | 5 | ||
N2H4+ | hydrazine cation | 1.000 | 1 | 3 |
1.000 | 1 | 5 | ||
1.000 | 2 | 4 | ||
1.000 | 2 | 6 | ||
NH3OH+ | N-protonated hydroxylamine | 1.012 | 1 | 4 |
1.014 | 1 | 5 | ||
1.014 | 1 | 6 | ||
NH2OH2+ | protonated hydroxylamine | 1.004 | 1 | 3 |
1.005 | 1 | 4 | ||
CH3NH2+ | methyl amine cation | 1.008 | 2 | 6 |
1.008 | 2 | 7 | ||
CH3NH3 | methyl ammonium radical | 1.039 | 2 | 6 |
1.039 | 2 | 7 | ||
1.039 | 2 | 8 | ||
HN3 | hydrogen azide | 1.005 | 1 | 4 |
HN3+ | Hydrazoic acid cation | 1.022 | 1 | 4 |
CH2CHNH | vinylazine | 1.004 | 3 | 7 |
NH2CCNH2 | Diaminoacetylene | 0.990 | 3 | 5 |
0.990 | 3 | 6 | ||
0.990 | 4 | 7 | ||
0.990 | 4 | 8 | ||
C6H13N | cyclohexanamine | 1.001 | 7 | 19 |
1.002 | 7 | 20 |