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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 C3F6 (hexafluoropropene)
Species Name Level
C3F6 hexafluoropropene HF/6-31G*
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c3f6.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.0248 1.4077 0.0000 1
2 C -0.4937 0.1861 0.0000 2
3 C 0.2782 -1.0940 0.0000 3
4 F -0.7870 2.4522 0.0000 4
5 F 1.2274 1.7268 0.0000 5
6 F -1.8058 -0.0059 0.0000 6
7 F 1.5752 -0.8804 0.0000 7
8 F -0.0248 -1.8130 1.0621 8
9 F -0.0248 -1.8130 -1.0621 9