Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCD/aug-cc-pVTZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
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 |
---|---|
1.091 | 0.462 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2 | Hydrogen diatomic | 0.742 |
Highest value | NH3NH3 | Ammonia Dimer | 2.336 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2- | hydrogen diatomic anion | 0.757 | 1 | 2 |
H2 | Hydrogen diatomic | 0.742 | 1 | 2 |
H2+ | Hydrogen cation | 1.058 | 1 | 2 |
H2Ar | H2 Ar dimer | 0.743 | 2 | 3 |
NH3NH3 | Ammonia Dimer | 2.336 | 1 | 3 |
1.012 | 3 | 7 | ||
1.012 | 3 | 8 | ||
C4H8 | methylcyclopropane | 1.080 | 5 | 7 |
1.081 | 5 | 9 |