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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 CHBrF2 (Methane, bromodifluoro-)
Species Name Level
CHBrF2 Methane, bromodifluoro- HF/6-31G*
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chbrf2.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.4216 -0.9107 0.0000 1
2 H -1.4920 -0.9768 0.0000 2
3 Br 0.0759 0.9556 0.0000 3
4 F 0.0759 -1.5003 1.0707 4
5 F 0.0759 -1.5003 -1.0707 5