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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 C4F6 (perfluorobutadiene)
Species Name Level
C4F6 perfluorobutadiene HF/6-31G*
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c4f6.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.1555 1.8396 0.0000 1
2 C 0.4643 0.5638 0.0000 2
3 C -0.4643 -0.5638 0.0000 3
4 C -0.1555 -1.8396 0.0000 4
5 F 1.0484 2.7805 0.0000 5
6 F -1.0484 2.3178 0.0000 6
7 F 1.7514 0.2361 0.0000 7
8 F -1.7514 -0.2361 0.0000 8
9 F 1.0484 -2.3178 0.0000 9
10 F -1.0484 -2.7805 0.0000 10