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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 CH2CHCHCH2 (1,3-Butadiene)
Species Name Level
CH2CHCHCH2 1,3-Butadiene HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.1171 0.7294 0.5381 1
2 C -0.1171 -0.7294 0.5381 2
3 C -0.1171 1.5407 -0.4786 3
4 C 0.1171 -1.5407 -0.4786 4
5 H 0.4926 1.1436 1.4607 5
6 H -0.4926 -1.1436 1.4607 6
7 H 0.0912 2.5935 -0.4139 7
8 H -0.5341 1.1854 -1.4043 8
9 H -0.0912 -2.5935 -0.4139 9
10 H 0.5341 -1.1854 -1.4043 10