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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 -0.0824 0.8419 -0.2906 1
2 C 1.2085 0.4037 0.3590 2
3 Cl -1.4279 -0.2803 0.0648 3
4 F 1.6464 -0.7569 -0.2043 4
5 H -0.3729 1.8155 0.0748 5
6 H 0.0279 0.8774 -1.3632 6
7 H 1.9620 1.1653 0.1942 7
8 H 1.0827 0.2461 1.4207 8