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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 C6H6 (Benzene)
Species Name Level
C6H6 Benzene HF/6-31G*
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benzene.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 1.3862 0.0000 1
2 C 1.2005 0.6931 0.0000 2
3 C 1.2005 -0.6931 0.0000 3
4 C 0.0000 -1.3862 0.0000 4
5 C -1.2005 -0.6931 0.0000 5
6 C -1.2005 0.6931 0.0000 6
7 H 0.0000 2.4617 0.0000 7
8 H 2.1319 1.2309 0.0000 8
9 H 2.1319 -1.2309 0.0000 9
10 H 0.0000 -2.4617 0.0000 10
11 H -2.1319 -1.2309 0.0000 11
12 H -2.1319 1.2309 0.0000 12