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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 C2H6 (Ethane)
Species Name Level
C2H6 Ethane HF/6-31G*
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c2h6.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.7705 1
2 C 0.0000 0.0000 -0.7705 2
3 H 0.0000 1.0080 1.1709 3
4 H -0.8729 -0.5040 1.1709 4
5 H 0.8729 -0.5040 1.1709 5
6 H 0.0000 1.0080 -1.1709 6
7 H 0.8729 -0.5040 -1.1709 7
8 H -0.8729 -0.5040 -1.1709 8