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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 (Benzvalene)
Species Name Level
C6H6 Benzvalene HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.7162 0.0000 -1.0071 1
2 C -0.7162 0.0000 -1.0071 2
3 C 0.0000 1.0641 -0.2065 3
4 C 0.0000 -1.0641 -0.2065 4
5 C 0.0000 0.6602 1.2495 5
6 C 0.0000 -0.6602 1.2495 6
7 H 1.4765 0.0000 -1.7629 7
8 H -1.4765 0.0000 -1.7629 8
9 H 0.0000 2.0883 -0.5343 9
10 H 0.0000 -2.0883 -0.5343 10
11 H 0.0000 1.3360 2.0822 11
12 H 0.0000 -1.3360 2.0822 12