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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 CH2CHCH3 (Propene)
Species Name Level
CH2CHCH3 Propene HF/6-31G*
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propene.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -1.1302 -0.5169 0.0000 1
2 C 0.0000 0.4733 0.0000 2
3 C 1.2817 0.1645 0.0000 3
4 H 1.6202 -0.8580 0.0000 4
5 H 2.0446 0.9227 0.0000 5
6 H -0.2856 1.5139 0.0000 6
7 H -0.7631 -1.5372 0.0000 7
8 H -1.7626 -0.3834 0.8739 8
9 H -1.7626 -0.3834 -0.8739 9