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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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 55
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 -0.8836 1.0232 0.0000 1
2 C 0.5654 -0.0693 0.0000 2
3 C 0.5654 -0.9058 1.2696 3
4 C 0.5654 -0.9058 -1.2696 4
5 H 1.4087 0.6051 0.0000 5
6 H 1.4575 -1.5253 1.2917 6
7 H 1.4575 -1.5253 -1.2917 7
8 H 0.5628 -0.2784 2.1521 8
9 H 0.5628 -0.2784 -2.1521 9
10 H -0.3030 -1.5534 1.3052 10
11 H -0.3030 -1.5534 -1.3052 11