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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 CH3CH2CH2CH3 (Butane)
Species Name Level
CH3CH2CH2CH3 Butane HF/6-31G*
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butane.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.4215 0.6382 0.0000 1
2 C 0.4215 -0.6382 0.0000 2
3 C 0.4215 1.9129 0.0000 3
4 C -0.4215 -1.9129 0.0000 4
5 H -1.0746 0.6369 0.8704 5
6 H -1.0746 0.6369 -0.8704 6
7 H 1.0746 -0.6369 0.8704 7
8 H 1.0746 -0.6369 -0.8704 8
9 H -0.2048 2.7997 0.0000 9
10 H 1.0611 1.9598 0.8770 10
11 H 1.0611 1.9598 -0.8770 11
12 H 0.2048 -2.7997 0.0000 12
13 H -1.0611 -1.9598 0.8770 13
14 H -1.0611 -1.9598 -0.8770 14