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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 CH2CHCH2CH3 (1-Butene)
Species Name Level
CH2CHCH2CH3 1-Butene HF/6-31G*
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bute1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 1.7214 -0.2521 -0.2878 1
2 C 0.5392 0.5263 0.2991 2
3 C -0.7245 -0.2900 0.3393 3
4 C -1.8497 0.0136 -0.2775 4
5 H -0.6773 -1.1980 0.9221 5
6 H 1.5194 -0.5487 -1.3119 6
7 H 2.6242 0.3505 -0.2820 7
8 H 1.9208 -1.1529 0.2855 8
9 H 0.7914 0.8426 1.3096 9
10 H 0.3704 1.4304 -0.2782 10
11 H -1.9487 0.9063 -0.8721 11
12 H -2.7185 -0.6172 -0.2117 12