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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 C4H6 (Bicyclo[1.1.0]butane)
Species Name Level
C4H6 Bicyclo[1.1.0]butane HF/6-31G*
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c157335.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.7335 0.0000 -0.3237 1
2 C -0.7335 0.0000 -0.3237 2
3 C 0.0000 1.1264 0.3152 3
4 C 0.0000 -1.1264 0.3152 4
5 H 1.4355 0.0000 -1.1312 5
6 H -1.4355 0.0000 -1.1312 6
7 H 0.0000 2.0681 -0.2105 7
8 H 0.0000 -2.0681 -0.2105 8
9 H 0.0000 1.2258 1.3928 9
10 H 0.0000 -1.2258 1.3928 10