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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 HCCl (Chloromethylene)
Species Name Level
HCCl Chloromethylene HF/6-31G*
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hccl.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0442 1.1992 0.0000 1
2 Cl 0.0442 -0.5088 0.0000 2
3 H -1.0174 1.4540 0.0000 3