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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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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.1463 -0.7542 0.0000 1
2 C 0.0000 0.7169 0.0000 2
3 C 1.1916 1.2869 0.0000 3
4 O -1.1952 -1.3156 0.0000 4
5 H 0.7928 -1.3171 0.0000 5
6 H -0.9113 1.2882 0.0000 6
7 H 1.3133 2.3545 0.0000 7
8 H 2.0956 0.7017 0.0000 8