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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 CHF2CH2F (Ethane, 1,1,2-trifluoro)
Species Name Level
CHF2CH2F Ethane, 1,1,2-trifluoro HF/6-31G*
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ch2fchf2.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.7377 -0.8264 0.0000 1
2 C 0.3525 0.6281 0.0000 2
3 F -0.3850 -1.5907 0.0000 3
4 F -0.3850 0.9074 1.0824 4
5 F -0.3850 0.9074 -1.0824 5
6 H 1.3177 -1.0503 -0.8852 6
7 H 1.3177 -1.0503 0.8852 7
8 H 1.2195 1.2726 0.0000 8