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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 CH2BrCl (Methane, bromochloro-)
Species Name Level
CH2BrCl Methane, bromochloro- HF/6-31G*
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ch2clbr.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 -1.0233 0.0000 1
2 Br -0.8369 0.7206 0.0000 2
3 Cl 1.7611 -0.9423 0.0000 3
4 H -0.3240 -1.5320 0.8876 4
5 H -0.3240 -1.5320 -0.8876 5