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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 C6H7+ (benzene, protonated)
Species Name Level
C6H7+ benzene, protonated HF/6-31G*
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c6h7q1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 1.4033 1
2 C 0.0000 1.2514 0.6176 2
3 C 0.0000 -1.2514 0.6176 3
4 C 0.0000 1.2429 -0.7353 4
5 C 0.0000 -1.2429 -0.7353 5
6 C 0.0000 0.0000 -1.4009 6
7 H 0.8582 0.0000 2.0815 7
8 H -0.8582 0.0000 2.0815 8
9 H 0.0000 2.1793 1.1605 9
10 H 0.0000 -2.1793 1.1605 10
11 H 0.0000 2.1522 -1.3042 11
12 H 0.0000 -2.1522 -1.3042 12
13 H 0.0000 0.0000 -2.4770 13