Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(TQ)=FULL/6-31+G**
60 | ||||||||||||||||||||||||||||
50 | ||||||||||||||||||||||||||||
40 | ||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.00 | 1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.035 | 0.083 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NH2CN | cyanamide | 1.004 |
Highest value | N2H7+ | ammonia ammonium dimer | 1.628 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NH2 | Amino radical | 1.028 | 1 | 2 |
1.028 | 1 | 3 | ||
NH3- | Ammonia anion | 1.026 | 1 | 2 |
1.026 | 1 | 3 | ||
1.026 | 1 | 4 | ||
NH3 | Ammonia | 1.013 | 1 | 2 |
1.013 | 1 | 3 | ||
1.013 | 1 | 4 | ||
NH3+ | ammonia cation | 1.023 | 1 | 2 |
1.023 | 1 | 3 | ||
1.023 | 1 | 4 | ||
NH4+ | ammonium cation | 1.023 | 1 | 2 |
1.023 | 1 | 3 | ||
1.023 | 1 | 4 | ||
1.023 | 1 | 5 | ||
HNC+ | hydrogen isocyanide cation | 1.021 | 2 | 3 |
NNH+ | Dinitrogen monohydride cation | 1.036 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.065 | 1 | 2 |
N2H2 | (Z)-Diazene | 1.038 | 1 | 3 |
1.038 | 2 | 4 | ||
N2H2 | (E)-diazene | 1.032 | 1 | 3 |
1.032 | 2 | 4 | ||
N2H2+ | trans-diazene cation | 1.039 | 1 | 3 |
1.039 | 2 | 4 | ||
CH2NH+ | Methanimine cation | 1.022 | 2 | 5 |
NH2OH | hydroxylamine | 1.019 | 1 | 4 |
1.019 | 1 | 5 | ||
NH2OH+ | Hydroxylamine cation | 1.020 | 1 | 4 |
1.019 | 1 | 5 | ||
N2H4+ | hydrazine cation | 1.014 | 1 | 3 |
1.014 | 1 | 5 | ||
1.014 | 2 | 4 | ||
1.014 | 2 | 6 | ||
CH2NH2+ | methyleneamine cation | 1.018 | 2 | 5 |
1.018 | 2 | 6 | ||
CH3NH2 | methyl amine | 1.014 | 2 | 6 |
1.014 | 2 | 7 | ||
CH3NH2+ | methyl amine cation | 1.022 | 2 | 6 |
1.022 | 2 | 7 | ||
N2H7+ | ammonia ammonium dimer | 1.100 | 1 | 2 |
1.628 | 1 | 3 | ||
1.020 | 2 | 4 | ||
1.020 | 2 | 5 | ||
1.020 | 2 | 6 | ||
1.018 | 3 | 7 | ||
1.018 | 3 | 8 | ||
1.018 | 3 | 9 | ||
HNNO+ | Nitrous oxide, N-protonated | 1.029 | 1 | 4 |
NH2CN | cyanamide | 1.004 | 3 | 4 |
1.004 | 3 | 5 | ||
HNCNH2+ | diiminomethane, protonated | 1.012 | 2 | 4 |
1.014 | 3 | 5 | ||
1.014 | 3 | 6 | ||
CH2CHNH | vinylazine | 1.023 | 3 | 7 |