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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 C2H4O3 (1,2,3-trioxolane)
Species Name Level
C2H4O3 1,2,3-trioxolane HF/6-31G*
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c2h4o3.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 O -0.5205 -1.0487 0.0000 1
2 O 0.1295 -0.4806 1.0791 2
3 O 0.1295 -0.4806 -1.0791 3
4 C 0.1295 0.8916 0.7704 4
5 C 0.1295 0.8916 -0.7704 5
6 H 1.0201 1.3169 1.2083 6
7 H 1.0201 1.3169 -1.2083 7
8 H -0.7516 1.3729 1.1742 8
9 H -0.7516 1.3729 -1.1742 9