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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 CH2FCH2Cl (Ethane, 1-chloro-2-fluoro-)
Species Name Level
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- HF/6-31G*
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ch2fch2cl.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.0822 0.8417 -0.2908 1
2 C 1.2082 0.4037 0.3592 2
3 Cl -1.4280 -0.2803 0.0648 3
4 F 1.6468 -0.7567 -0.2043 4
5 H -0.3728 1.8156 0.0739 5
6 H 0.0284 0.8764 -1.3633 6
7 H 1.9617 1.1655 0.1956 7
8 H 1.0817 0.2451 1.4206 8