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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 C8H6 (benzocyclobutadiene)
Species Name Level
C8H6 benzocyclobutadiene HF/6-31G*
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bcbd.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 1.4307 -0.6103 1
2 C 0.0000 0.6759 -1.8375 2
3 C 0.0000 -0.6759 -1.8375 3
4 C 0.0000 -1.4307 -0.6103 4
5 C 0.0000 -0.6630 2.0322 5
6 C 0.0000 0.6630 2.0322 6
7 C 0.0000 0.7109 0.5182 7
8 C 0.0000 -0.7109 0.5182 8
9 H 0.0000 2.5042 -0.6349 9
10 H 0.0000 1.2065 -2.7707 10
11 H 0.0000 -1.2065 -2.7707 11
12 H 0.0000 -2.5042 -0.6349 12
13 H 0.0000 -1.4197 2.7902 13
14 H 0.0000 1.4197 2.7902 14