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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 CF3OF (Trifluoromethylhypofluorite)
Species Name Level
CF3OF Trifluoromethylhypofluorite HF/6-31G*
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cf3of.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.3153 0.1983 0.0000 1
2 O -1.0478 0.3056 0.0000 2
3 F -1.5149 -0.9783 0.0000 3
4 F 0.7453 1.4264 0.0000 4
5 F 0.7453 -0.4260 1.0591 5
6 F 0.7453 -0.4260 -1.0591 6