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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 CH3CBr3 (1,1,1-tribromoethane)
Species Name Level
CH3CBr3 1,1,1-tribromoethane HF/6-31G*
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ch3cbr3.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.4558 1
2 C 0.0000 0.0000 1.9756 2
3 Br 0.0000 1.8264 -0.2058 3
4 Br 1.5817 -0.9132 -0.2058 4
5 Br -1.5817 -0.9132 -0.2058 5
6 H 0.0000 -1.0190 2.3385 6
7 H 0.8825 0.5095 2.3385 7
8 H -0.8825 0.5095 2.3385 8