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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 CH2CH2Cl (2-chloroethyl radical)
Species Name Level
CH2CH2Cl 2-chloroethyl radical HF/6-31G*
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ch2ch2cl.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -1.4798 0.8165 0.0000 1
2 C 0.0000 0.8575 0.0000 2
3 Cl 0.7117 -0.8251 0.0000 3
4 H -2.0088 0.6587 0.9212 4
5 H -2.0088 0.6587 -0.9212 5
6 H 0.3990 1.3327 -0.8812 6
7 H 0.3990 1.3327 0.8812 7