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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 CF3OH (trifluoromethanol)
Species Name Level
CF3OH trifluoromethanol HF/6-31G*
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cf3oh.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0061 0.0210 0.0000 1
2 O -1.0325 0.8532 0.0000 2
3 F 1.1068 0.7208 0.0000 3
4 F 0.0061 -0.7668 1.0596 4
5 F 0.0061 -0.7668 -1.0596 5
6 H -1.8467 0.3637 0.0000 6