Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3PW91/aug-cc-pVDZ
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
0.70 | 0.80 | 0.90 | 1.00 | 1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.070 | 0.210 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2Ar | H2 Ar dimer | 0.760 |
Highest value | C4H7NO | Methacrylamide | 1.504 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2- | hydrogen diatomic anion | 0.776 | 1 | 2 |
H2 | Hydrogen diatomic | 0.760 | 1 | 2 |
H2+ | Hydrogen cation | 1.116 | 1 | 2 |
D2 | Deuterium diatomic | 0.760 | 1 | 2 |
HD | Deuterium hydride | 0.760 | 1 | 2 |
H2Ar | H2 Ar dimer | 0.760 | 2 | 3 |
C2H5NH+ | Protonated Aziridine | 1.477 | 4 | 5 |
1.089 | 4 | 6 | ||
1.089 | 4 | 7 | ||
1.089 | 5 | 8 | ||
1.089 | 5 | 9 | ||
(CH3)3NH+ | protonated trimethyl amine | 1.095 | 5 | 8 |
1.094 | 5 | 13 | ||
1.094 | 5 | 14 | ||
C6H6 | Dewar Benzene | 1.091 | 7 | 11 |
1.091 | 8 | 12 | ||
C4H7NO | Methacrylamide | 1.090 | 8 | 9 |
1.091 | 8 | 10 | ||
1.225 | 11 | 12 | ||
1.504 | 11 | 13 | ||
1.341 | 8 | 13 |