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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 C5H6N+ (Pyridinium)
Species Name Level
C5H6N+ Pyridinium HF/6-31G*
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c5h6n.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N 0.0000 0.0000 1.2972 1
2 C 0.0000 1.1766 0.6605 2
3 C 0.0000 -1.1766 0.6605 3
4 C 0.0000 1.2063 -0.7100 4
5 C 0.0000 -1.2063 -0.7100 5
6 C 0.0000 0.0000 -1.4016 6
7 H 0.0000 0.0000 2.2992 7
8 H 0.0000 2.0561 1.2732 8
9 H 0.0000 -2.0561 1.2732 9
10 H 0.0000 2.1478 -1.2229 10
11 H 0.0000 -2.1478 -1.2229 11
12 H 0.0000 0.0000 -2.4756 12