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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 C4H3ClO (Furan, 2-chloro)
Species Name Level
C4H3ClO Furan, 2-chloro HF/6-31G*
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fur2cl.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.2593 0.0000 1
2 C 1.2940 -0.0763 0.0000 2
3 C 1.3007 -1.5178 0.0000 3
4 C 0.0168 -1.8926 0.0000 4
5 O -0.7934 -0.8120 0.0000 5
6 Cl -0.7725 1.7806 0.0000 6
7 H 2.1293 0.5906 0.0000 7
8 H 2.1558 -2.1609 0.0000 8
9 H -0.4736 -2.8405 0.0000 9