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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 CHFClBr (fluorochlorobromomethane)
Species Name Level
CHFClBr fluorochlorobromomethane HF/6-31G*
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chfclbr.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.5689 0.4590 0.4106 1
2 Br -1.1971 -0.1842 -0.0280 2
3 Cl 1.8197 -0.6753 -0.0667 3
4 F 0.7711 1.6199 -0.2026 4
5 H 0.6087 0.5958 1.4726 5