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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 cation)
Species Name Level
C2H6+ ethane cation HF/6-31G*
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c2h6q1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.7136 0.0000 1
2 C 0.0000 -0.7136 0.0000 2
3 H -0.9481 1.2234 0.0000 3
4 H 0.7155 1.1376 0.7737 4
5 H 0.7155 1.1376 -0.7737 5
6 H 0.9481 -1.2234 0.0000 6
7 H -0.7155 -1.1376 0.7737 7
8 H -0.7155 -1.1376 -0.7737 8