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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 C3H5+ (Allyl cation)
Species Name Level
C3H5+ Allyl cation HF/6-31G*
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allylq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.4948 1
2 H 0.0000 0.0000 1.5683 2
3 C 0.0000 1.1777 -0.2113 3
4 C 0.0000 -1.1777 -0.2113 4
5 H 0.0000 2.1317 0.2860 5
6 H 0.0000 -2.1317 0.2860 6
7 H 0.0000 1.1895 -1.2871 7
8 H 0.0000 -1.1895 -1.2871 8