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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 CHFCHClz ((Z)-1-Chloro-2-fluoroethene)
Species Name Level
CHFCHClz (Z)-1-Chloro-2-fluoroethene HF/6-31G*
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chfchclz.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.8595 0.0000 1
2 C 1.2366 0.4304 0.0000 2
3 Cl -1.3734 -0.1828 0.0000 3
4 F 1.5625 -0.8472 0.0000 4
5 H -0.2178 1.9068 0.0000 5
6 H 2.0838 1.0863 0.0000 6