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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 20 (August 2019) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Geometry > Bonds, angles > Core correlation - bond length

Bond Length differences between FROZEN core and FULL (all electrons correlated)

17 10 27 14 53
Choose the bonds for CH3CHCH (1-propenyl radical)
Species Name Level
CH3CHCH 1-propenyl radical HF/6-31G*
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ch3chch.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.4530 0.0000 1
2 C 1.3211 0.3094 0.0000 2
3 C -0.9863 -0.6843 0.0000 3
4 H -0.4134 1.4539 0.0000 4
5 H 2.1428 0.9972 0.0000 5
6 H -0.4797 -1.6418 0.0000 6
7 H -1.6292 -0.6391 0.8747 7
8 H -1.6292 -0.6391 -0.8747 8