Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROHF/6-311G*
18 | |||||||||||||||||||||||||||||||
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14 | |||||||||||||||||||||||||||||||
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
0.97 | 0.98 | 0.99 | 1.00 | 1.01 | 1.02 | 1.03 | 1.04 | 1.05 | 1.06 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.013 | 0.014 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNB | hydrogen nitrogen boron | 0.980 |
Highest value | HNO+ | Nitrosyl hydride cation | 1.046 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NH | Imidogen | 1.018 | 1 | 2 |
NH2 | Amino radical | 1.008 | 1 | 2 |
1.008 | 1 | 3 | ||
NH2+ | Amino cation | 1.015 | 1 | 2 |
1.015 | 1 | 3 | ||
ND2 | Amidogen-d2 | 1.008 | 1 | 2 |
1.008 | 1 | 3 | ||
NH3- | Ammonia anion | 1.032 | 1 | 2 |
1.032 | 1 | 3 | ||
1.032 | 1 | 4 | ||
NH3+ | ammonia cation | 1.007 | 1 | 2 |
1.007 | 1 | 3 | ||
1.007 | 1 | 4 | ||
NH4 | Ammonium radical | 1.032 | 1 | 2 |
1.032 | 1 | 3 | ||
1.032 | 1 | 4 | ||
1.032 | 1 | 5 | ||
HNC+ | hydrogen isocyanide cation | 1.003 | 2 | 3 |
HNB | hydrogen nitrogen boron | 0.980 | 1 | 3 |
HNO | Nitrosyl hydride | 1.028 | 1 | 2 |
HNO+ | Nitrosyl hydride cation | 1.046 | 1 | 2 |
HNS- | Sulfur imide anion | 1.009 | 2 | 3 |
CNH2 | Aminomethylidyne radical | 1.000 | 2 | 3 |
1.000 | 2 | 4 | ||
N2H2+ | trans-diazene cation | 1.022 | 1 | 3 |
1.022 | 2 | 4 | ||
HCNH | methyleneazane | 1.005 | 2 | 4 |
CH2NH+ | Methanimine cation | 1.005 | 2 | 5 |
NH2OH+ | Hydroxylamine cation | 1.005 | 1 | 4 |
1.004 | 1 | 5 | ||
N2H4+ | hydrazine cation | 0.998 | 1 | 3 |
0.998 | 1 | 5 | ||
0.998 | 2 | 4 | ||
0.998 | 2 | 6 | ||
NH3OH+ | N-protonated hydroxylamine | 1.009 | 1 | 4 |
1.010 | 1 | 5 | ||
1.010 | 1 | 6 | ||
NH2OH2+ | protonated hydroxylamine | 1.001 | 1 | 3 |
1.002 | 1 | 4 | ||
CH3NH2+ | methyl amine cation | 1.005 | 2 | 6 |
1.005 | 2 | 7 | ||
CH3NH3 | methyl ammonium radical | 1.036 | 2 | 6 |
1.036 | 2 | 7 | ||
1.036 | 2 | 8 | ||
HN3 | hydrogen azide | 1.003 | 1 | 4 |
HN3+ | Hydrazoic acid cation | 1.018 | 1 | 4 |
CH2CHNH | vinylazine | 1.002 | 3 | 7 |
C6H13N | cyclohexanamine | 1.000 | 7 | 19 |
1.000 | 7 | 20 |