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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
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 CH2CHCHO (Acrolein)
Species Name Level
CH2CHCHO Acrolein HF/6-31G*
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c3h4o.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.8816 -0.3036 0.0000 1
2 C 0.0000 0.8926 0.0000 2
3 C 1.3164 0.7794 0.0000 3
4 O -0.4893 -1.4279 0.0000 4
5 H -1.9549 -0.0942 0.0000 5
6 H -0.4821 1.8551 0.0000 6
7 H 1.9594 1.6405 0.0000 7
8 H 1.7832 -0.1885 0.0000 8