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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 CH3CHO (Acetaldehyde)
Species Name Level
CH3CHO Acetaldehyde HF/6-31G*
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ch3cho.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.4641 0.0000 1
2 C -0.9194 -0.7263 0.0000 2
3 O 1.1857 0.3956 0.0000 3
4 H -0.4966 1.4403 0.0000 4
5 H -0.3454 -1.6430 0.0000 5
6 H -1.5635 -0.6944 0.8746 6
7 H -1.5635 -0.6944 -0.8746 7