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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 CHBrCl2 (Methane, bromodichloro-)
Species Name Level
CHBrCl2 Methane, bromodichloro- HF/6-31G*
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chbrcl2.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.6692 -0.1384 0.0000 1
2 H -1.5627 0.4512 0.0000 2
3 Br 0.8094 1.1060 0.0000 3
4 Cl -0.6692 -1.1273 1.4558 4
5 Cl -0.6692 -1.1273 -1.4558 5