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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 CH3CHCH3+ (Isopropyl cation)
Species Name Level
CH3CHCH3+ Isopropyl cation HF/6-31G*
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prop2ylq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.4718 1
2 H 0.0000 0.0000 1.5517 2
3 C 0.0000 1.2920 -0.1966 3
4 C 0.0000 -1.2920 -0.1966 4
5 H 0.2526 1.2426 -1.2458 5
6 H -0.2526 -1.2426 -1.2458 6
7 H -1.0491 1.6153 -0.1086 7
8 H 0.5787 2.0333 0.3426 8
9 H 1.0491 -1.6153 -0.1086 9
10 H -0.5787 -2.0333 0.3426 10