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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 CH3CHO+ (acetaldehyde cation)
Species Name Level
CH3CHO+ acetaldehyde cation HF/6-31G*
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ch3choq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.4713 0.0000 1
2 C -0.9573 -0.6696 0.0000 2
3 O 1.2094 0.3023 0.0000 3
4 H -0.3067 1.5145 0.0000 4
5 H -0.4487 -1.6218 0.0000 5
6 H -1.5879 -0.5607 0.8785 6
7 H -1.5879 -0.5607 -0.8785 7