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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 CF3COO- (trifluoro acetate anion)
Species Name Level
CF3COO- trifluoro acetate anion HF/6-31G*
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cf3cooq-1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0878 0.5044 0.0000 1
2 C -0.2180 -1.0261 0.0000 2
3 F -0.9880 1.2861 0.0000 3
4 F 0.8045 0.8689 1.0675 4
5 F 0.8045 0.8689 -1.0675 5
6 O -1.4055 -1.3119 0.0000 6
7 O 0.8045 -1.6986 0.0000 7