Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4/6-31G*
6 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
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 |
---|---|
1.010 | 0.240 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2Ar | H2 Ar dimer | 0.744 |
Highest value | H2- | hydrogen diatomic anion | 1.568 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2- | hydrogen diatomic anion | 1.568 | 1 | 2 |
H2 | Hydrogen diatomic | 0.744 | 1 | 2 |
H2+ | Hydrogen cation | 1.041 | 1 | 2 |
D2 | Deuterium diatomic | 0.744 | 1 | 2 |
HD | Deuterium hydride | 0.744 | 1 | 2 |
H3+ | hydrogen trimer cation | 0.855 | 1 | 2 |
0.855 | 1 | 3 | ||
0.855 | 2 | 3 | ||
H2Ar | H2 Ar dimer | 0.744 | 2 | 3 |
C2H5NH+ | Protonated Aziridine | 1.481 | 4 | 5 |
1.087 | 4 | 6 | ||
1.087 | 4 | 7 | ||
1.087 | 5 | 8 | ||
1.087 | 5 | 9 | ||
C4H8 | methylcyclopropane | 1.089 | 5 | 7 |
1.090 | 5 | 9 |