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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 CH3CH2CH2Br (n-propyl bromide)
Species Name Level
CH3CH2CH2Br n-propyl bromide HF/6-31G*
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prbr.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.8417 0.0000 1
2 C 1.5092 0.6610 0.0000 2
3 C 2.2274 2.0124 0.0000 3
4 Br -0.9303 -0.8868 0.0000 4
5 H -0.3514 1.3553 0.8806 5
6 H -0.3514 1.3553 -0.8806 6
7 H 1.7995 0.0844 0.8714 7
8 H 1.7995 0.0844 -0.8714 8
9 H 3.3029 1.8713 0.0000 9
10 H 1.9706 2.5975 -0.8781 10
11 H 1.9706 2.5975 0.8781 11