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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Bond Length differences between FROZEN core and FULL (all electrons correlated)

17 10 27 14 53
Choose the bonds for CH2CClCHCH2 (1,3-Butadiene, 2-chloro-)
Species Name Level
CH2CClCHCH2 1,3-Butadiene, 2-chloro- HF/6-31G*
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c4h5cl.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.2891 1.8684 0.0000 1
2 C 0.0000 0.5812 0.0000 2
3 C 1.3750 0.0586 0.0000 3
4 C 1.7462 -1.2086 0.0000 4
5 Cl -1.3031 -0.5863 0.0000 5
6 H 0.5031 2.5947 0.0000 6
7 H -1.2987 2.2300 0.0000 7
8 H 2.1251 0.8315 0.0000 8
9 H 2.7885 -1.4692 0.0000 9
10 H 1.0418 -2.0184 0.0000 10