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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 CH3CF2Cl (1-Chloro-1,1-Difluoroethane)
Species Name Level
CH3CF2Cl 1-Chloro-1,1-Difluoroethane HF/6-31G*
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ch3cf2cl.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.3448 0.0022 0.0000 1
2 C -0.8066 1.4335 0.0000 2
3 Cl 1.4240 -0.1431 0.0000 3
4 F -0.8066 -0.6386 1.0681 4
5 F -0.8066 -0.6386 -1.0681 5
6 H -1.8898 1.4343 0.0000 6
7 H -0.4450 1.9394 0.8839 7
8 H -0.4450 1.9394 -0.8839 8