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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 CH3CHClCH3 (Propane, 2-chloro-)
Species Name Level
CH3CHClCH3 Propane, 2-chloro- HF/6-31G*
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prcl2.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 Cl -0.8846 1.0226 0.0000 1
2 C 0.5662 -0.0693 0.0000 2
3 C 0.5662 -0.9053 1.2697 3
4 C 0.5662 -0.9053 -1.2697 4
5 H 1.4083 0.6065 0.0000 5
6 H 1.4587 -1.5241 1.2925 6
7 H 1.4587 -1.5241 -1.2925 7
8 H 0.5624 -0.2778 2.1520 8
9 H 0.5624 -0.2778 -2.1520 9
10 H -0.3016 -1.5539 1.3049 10
11 H -0.3016 -1.5539 -1.3049 11