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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 CH2FCH2Cl (Ethane, 1-chloro-2-fluoro-)
Species Name Level
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- HF/6-31G*
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ch2fch2cl.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.6060 0.0000 1
2 C 1.0012 -0.5304 0.0000 2
3 Cl -1.6643 -0.0482 0.0000 3
4 F 2.2520 0.0245 0.0000 4
5 H 0.1123 1.2182 0.8805 5
6 H 0.1123 1.2182 -0.8805 6
7 H 0.8967 -1.1449 0.8826 7
8 H 0.8967 -1.1449 -0.8826 8