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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 CF3CHO (trifluoroacetaldehyde)
Species Name Level
CF3CHO trifluoroacetaldehyde HF/6-31G*
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cf3cho.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0198 0.3571 0.0000 1
2 C 0.4956 -1.0908 0.0000 2
3 O -0.2560 -1.9985 0.0000 3
4 F -1.2827 0.4528 0.0000 4
5 F 0.4956 0.9731 1.0676 5
6 F 0.4956 0.9731 -1.0676 6
7 H 1.5794 -1.2006 0.0000 7