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/aug-cc-pVTZ
18 | ||||||||||||||||||||||||||||||||||
16 | ||||||||||||||||||||||||||||||||||
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 | 1.07 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.009 | 0.011 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNB | hydrogen nitrogen boron | 0.979 |
Highest value | HNO+ | Nitrosyl hydride cation | 1.052 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NH2 | Amino radical | 1.009 | 1 | 2 |
1.009 | 1 | 3 | ||
NH2+ | Amino cation | 1.018 | 1 | 2 |
1.018 | 1 | 3 | ||
NH3- | Ammonia anion | 1.002 | 1 | 2 |
1.002 | 1 | 3 | ||
1.002 | 1 | 4 | ||
NH3+ | ammonia cation | 1.009 | 1 | 2 |
1.009 | 1 | 3 | ||
1.009 | 1 | 4 | ||
NH4 | Ammonium radical | 1.018 | 1 | 2 |
1.018 | 1 | 3 | ||
1.018 | 1 | 4 | ||
1.018 | 1 | 5 | ||
HNC+ | hydrogen isocyanide cation | 1.004 | 2 | 3 |
HNB | hydrogen nitrogen boron | 0.979 | 1 | 3 |
HNO | Nitrosyl hydride | 1.030 | 1 | 2 |
HNO+ | Nitrosyl hydride cation | 1.052 | 1 | 2 |
HNS- | Sulfur imide anion | 1.006 | 2 | 3 |
CNH2 | Aminomethylidyne radical | 1.000 | 2 | 3 |
1.000 | 2 | 4 | ||
N2H2+ | trans-diazene cation | 1.025 | 1 | 3 |
1.025 | 2 | 4 | ||
HCNH | methyleneazane | 1.005 | 2 | 4 |
CH2NH+ | Methanimine cation | 1.006 | 2 | 5 |
NH2OH+ | Hydroxylamine cation | 1.006 | 1 | 4 |
1.006 | 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 | 1.011 | 1 | 4 |
1.012 | 1 | 5 | ||
1.012 | 1 | 6 | ||
NH2OH2+ | protonated hydroxylamine | 1.003 | 1 | 3 |
1.003 | 1 | 4 | ||
CH3NH2+ | methyl amine cation | 1.006 | 2 | 6 |
1.006 | 2 | 7 | ||
CH3NH3 | methyl ammonium radical | 1.016 | 2 | 6 |
1.016 | 2 | 7 | ||
1.016 | 2 | 8 | ||
HN3 | hydrogen azide | 1.003 | 1 | 4 |
HN3+ | Hydrazoic acid cation | 1.021 | 1 | 4 |
CH2CHNH | vinylazine | 1.001 | 3 | 7 |
C6H13N | cyclohexanamine | 0.998 | 7 | 19 |
0.999 | 7 | 20 |