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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 C2ClF3 (Ethene, chlorotrifluoro-)
Species Name Level
C2ClF3 Ethene, chlorotrifluoro- HF/6-31G*
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c2f3cl.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.6852 -0.6529 0.0000 1
2 C 0.0000 0.4586 0.0000 2
3 F -1.9822 -0.6937 0.0000 3
4 F -0.1539 -1.8360 0.0000 4
5 F -0.6216 1.6193 0.0000 5
6 Cl 1.7018 0.5506 0.0000 6