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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 CF3CH2Cl (2,2,2-Trifluoroethyl chloride)
Species Name Level
CF3CH2Cl 2,2,2-Trifluoroethyl chloride HF/6-31G*
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cf3ch2cl.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.8515 0.4879 0.0000 1
2 C 0.6582 0.4238 0.0000 2
3 Cl -1.5888 -1.1220 0.0000 3
4 H -1.1750 1.0151 0.8826 4
5 H -1.1750 1.0151 -0.8826 5
6 F 1.1304 1.6604 0.0000 6
7 F 1.1304 -0.1872 1.0662 7
8 F 1.1304 -0.1872 -1.0662 8