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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 53
Choose the bonds for CHF3 (Methane, trifluoro-)
Species Name Level
CHF3 Methane, trifluoro- HF/6-31G*
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chf3.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.3335 1
2 H 0.0000 0.0000 1.4078 2
3 F 0.0000 1.2337 -0.1262 3
4 F 1.0684 -0.6169 -0.1262 4
5 F -1.0684 -0.6169 -0.1262 5