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)/6-31G*
60 | |||||||||||||||||||||||||||||||||||||
50 | |||||||||||||||||||||||||||||||||||||
40 | |||||||||||||||||||||||||||||||||||||
30 | |||||||||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
0.90 | 1.00 | 1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.045 | 0.110 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNCS | Isothiocyanic acid | 0.998 |
Highest value | NH4Cl | Ammonium chloride | 1.845 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NH2 | Amino radical | 1.036 | 1 | 2 |
1.036 | 1 | 3 | ||
NH2+ | Amino cation | 1.039 | 1 | 2 |
1.039 | 1 | 3 | ||
NH3- | Ammonia anion | 1.095 | 1 | 2 |
1.095 | 1 | 3 | ||
1.095 | 1 | 4 | ||
NH3 | Ammonia | 1.022 | 1 | 2 |
1.022 | 1 | 3 | ||
1.022 | 1 | 4 | ||
NH3+ | ammonia cation | 1.030 | 1 | 2 |
1.030 | 1 | 3 | ||
1.030 | 1 | 4 | ||
NH4+ | ammonium cation | 1.031 | 1 | 2 |
1.031 | 1 | 3 | ||
1.031 | 1 | 4 | ||
1.031 | 1 | 5 | ||
HNC+ | hydrogen isocyanide cation | 1.027 | 2 | 3 |
NNH+ | Dinitrogen monohydride cation | 1.043 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.072 | 1 | 2 |
N2H2 | (Z)-Diazene | 1.047 | 1 | 3 |
1.047 | 2 | 4 | ||
N2H2 | (E)-diazene | 1.041 | 1 | 3 |
1.041 | 2 | 4 | ||
N2H2+ | trans-diazene cation | 1.045 | 1 | 3 |
1.045 | 2 | 4 | ||
CH2NH+ | Methanimine cation | 1.028 | 2 | 5 |
NH2OH | hydroxylamine | 1.026 | 1 | 4 |
1.026 | 1 | 5 | ||
NH2OH+ | Hydroxylamine cation | 1.027 | 1 | 4 |
1.025 | 1 | 5 | ||
CH2NH2+ | methyleneamine cation | 1.025 | 2 | 5 |
1.025 | 2 | 6 | ||
NH4Cl | Ammonium chloride | 1.022 | 1 | 3 |
1.022 | 1 | 4 | ||
1.022 | 1 | 5 | ||
1.845 | 1 | 6 | ||
CH3NH2 | methyl amine | 1.022 | 2 | 6 |
1.022 | 2 | 7 | ||
CH3NH2+ | methyl amine cation | 1.028 | 2 | 6 |
1.028 | 2 | 7 | ||
NH3NH3 | Ammonia Dimer | 1.023 | 1 | 2 |
1.023 | 3 | 6 | ||
1.022 | 2 | 4 | ||
1.022 | 2 | 5 | ||
HNNO+ | Nitrous oxide, N-protonated | 1.036 | 1 | 4 |
HNCS | Isothiocyanic acid | 0.998 | 1 | 4 |
NH2CN | cyanamide | 1.009 | 3 | 4 |
1.009 | 3 | 5 | ||
CH2CHNH | vinylazine | 1.030 | 3 | 7 |
NH2COOH | Carbamic acid | 1.012 | 3 | 5 |
1.012 | 3 | 6 | ||
NH2CONH2 | Urea | 1.009 | 3 | 5 |
1.009 | 3 | 6 | ||
1.009 | 4 | 7 | ||
1.009 | 4 | 8 |