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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 C2H4F2 (1,2-difluoroethane)
Species Name Level
C2H4F2 1,2-difluoroethane HF/6-31G*
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c2h4f2.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.2616 0.7048 0.5109 1
2 C -0.2616 -0.7048 0.5109 2
3 F -0.2616 1.3949 -0.5457 3
4 F 0.2616 -1.3949 -0.5457 4
5 H -0.0269 1.2096 1.4250 5
6 H 1.3395 0.7089 0.4209 6
7 H 0.0269 -1.2096 1.4250 7
8 H -1.3395 -0.7089 0.4209 8