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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 CH2ClCCCl (1,3-dichloropropyne)
Species Name Level
CH2ClCCCl 1,3-dichloropropyne HF/6-31G*
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ch2clcccl.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 1.1551 0.2442 0.0000 1
2 C 0.0000 0.4989 0.0000 2
3 C -1.4196 0.8437 0.0000 3
4 Cl 2.7636 -0.1194 0.0000 4
5 Cl -2.4734 -0.6070 0.0000 5
6 H -1.6729 1.4147 0.8792 6
7 H -1.6729 1.4147 -0.8792 7