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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 CF3Cl (Methane, chlorotrifluoro-)
Species Name Level
CF3Cl Methane, chlorotrifluoro- HF/6-31G*
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cf3cl.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 -0.3496 1
2 Cl 0.0000 0.0000 1.3970 2
3 F 0.0000 1.2254 -0.8019 3
4 F 1.0612 -0.6127 -0.8019 4
5 F -1.0612 -0.6127 -0.8019 5