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/cc-pVTZ
16 | |||||||||||||||||||||||||||||||
14 | |||||||||||||||||||||||||||||||
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
0.99 | 1.00 | 1.01 | 1.02 | 1.03 | 1.04 | 1.05 | 1.06 | 1.07 | 1.08 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.021 | 0.012 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NH2CN | cyanamide | 0.999 |
Highest value | HNO+ | Nitrosyl hydride cation | 1.063 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NH2 | Amino radical | 1.024 | 1 | 2 |
1.024 | 1 | 3 | ||
NH3- | Ammonia anion | 1.041 | 1 | 2 |
1.041 | 1 | 3 | ||
1.041 | 1 | 4 | ||
NH3 | Ammonia | 1.011 | 1 | 2 |
1.011 | 1 | 3 | ||
1.011 | 1 | 4 | ||
NH3+ | ammonia cation | 1.020 | 1 | 2 |
1.020 | 1 | 3 | ||
1.020 | 1 | 4 | ||
NH4+ | ammonium cation | 1.020 | 1 | 2 |
1.020 | 1 | 3 | ||
1.020 | 1 | 4 | ||
1.020 | 1 | 5 | ||
HNC+ | hydrogen isocyanide cation | 1.015 | 2 | 3 |
NNH+ | Dinitrogen monohydride cation | 1.031 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.063 | 1 | 2 |
N2H2 | (Z)-Diazene | 1.033 | 1 | 3 |
1.033 | 2 | 4 | ||
N2H2 | (E)-diazene | 1.028 | 1 | 3 |
1.028 | 2 | 4 | ||
N2H2+ | trans-diazene cation | 1.036 | 1 | 3 |
1.036 | 2 | 4 | ||
CH2NH+ | Methanimine cation | 1.017 | 2 | 5 |
NH2OH | hydroxylamine | 1.014 | 1 | 4 |
1.014 | 1 | 5 | ||
NH2OH+ | Hydroxylamine cation | 1.016 | 1 | 4 |
1.015 | 1 | 5 | ||
N2H4+ | hydrazine cation | 1.009 | 1 | 3 |
1.009 | 1 | 5 | ||
1.009 | 2 | 4 | ||
1.009 | 2 | 6 | ||
CH2NH2+ | methyleneamine cation | 1.015 | 2 | 5 |
1.015 | 2 | 6 | ||
CH3NH2 | methyl amine | 1.011 | 2 | 6 |
1.011 | 2 | 7 | ||
CH3NH2+ | methyl amine cation | 1.017 | 2 | 6 |
1.017 | 2 | 7 | ||
HNNO+ | Nitrous oxide, N-protonated | 1.024 | 1 | 4 |
NH2CN | cyanamide | 0.999 | 3 | 4 |
0.999 | 3 | 5 |