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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 CH2ClCHO (chloroacetaldehyde)
Species Name Level
CH2ClCHO chloroacetaldehyde HF/6-31G*
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ch2clcho.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.9148 0.0000 1
2 C 1.3645 0.2638 0.0000 2
3 Cl -1.3439 -0.2345 0.0000 3
4 O 1.5818 -0.8969 0.0000 4
5 H -0.0867 1.5466 0.8746 5
6 H -0.0867 1.5466 -0.8746 6
7 H 2.1777 0.9975 0.0000 7