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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 CH2CHF (Ethene, fluoro-)
Species Name Level
CH2CHF Ethene, fluoro- HF/6-31G*
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ch2chf.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.4280 0.0000 1
2 C 1.1742 -0.1494 0.0000 2
3 F -1.1338 -0.2655 0.0000 3
4 H -0.1773 1.4853 0.0000 4
5 H 1.2732 -1.2185 0.0000 5
6 H 2.0630 0.4510 0.0000 6