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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 C4F4 (tetrafluorcyclobutadiene)
Species Name Level
C4F4 tetrafluorcyclobutadiene HF/6-31G*
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c4f4.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 1.0416 1
2 C 0.0000 0.9548 0.0000 2
3 C 0.0000 0.0000 -1.0416 3
4 C 0.0000 -0.9548 0.0000 4
5 F 0.0000 0.0000 2.3939 5
6 F 0.0000 2.2607 0.0000 6
7 F 0.0000 0.0000 -2.3939 7
8 F 0.0000 -2.2607 0.0000 8