Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B97D3/6-31+G**
14 | ||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
0.60 | 0.80 | 1.00 | 1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.142 | 0.330 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | D2 | Deuterium diatomic | 0.726 |
Highest value | NH3NH3 | Ammonia Dimer | 2.203 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2- | hydrogen diatomic anion | 1.899 | 1 | 2 |
H2 | Hydrogen diatomic | 0.744 | 1 | 2 |
H2+ | Hydrogen cation | 1.093 | 1 | 2 |
D2 | Deuterium diatomic | 0.726 | 1 | 2 |
HD | Deuterium hydride | 0.726 | 1 | 2 |
H3+ | hydrogen trimer cation | 0.870 | 1 | 2 |
0.870 | 1 | 3 | ||
0.870 | 2 | 3 | ||
NH3NH3 | Ammonia Dimer | 2.203 | 1 | 3 |
1.020 | 3 | 7 | ||
1.020 | 3 | 8 | ||
H2OHCOOH | Water formic acid dimer 2 | 1.548 | 1 | 4 |
C4H8 | methylcyclopropane | 1.090 | 5 | 7 |
1.091 | 5 | 9 | ||
(CH3)3NH+ | protonated trimethyl amine | 1.094 | 5 | 8 |
1.093 | 5 | 13 | ||
1.093 | 5 | 14 | ||
C5H7 | 1,3-pentadienyl radical | 1.089 | 6 | 11 |
1.089 | 6 | 12 | ||
C6H6 | Dewar Benzene | 1.090 | 7 | 11 |
1.090 | 8 | 12 | ||
C4H7NO | Methacrylamide | 1.090 | 8 | 9 |
1.091 | 8 | 10 | ||
1.349 | 8 | 13 | ||
1.235 | 11 | 12 | ||
1.512 | 11 | 13 |