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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 CH3CHOH+ (acetaldehyde, protonated)
Species Name Level
CH3CHOH+ acetaldehyde, protonated HF/6-31G*
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ch3chohq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.4467 0.0000 1
2 C -1.1288 -0.4886 0.0000 2
3 O 1.1688 0.0164 0.0000 3
4 H -0.1595 1.5153 0.0000 4
5 H -0.7971 -1.5161 0.0000 5
6 H -1.7456 -0.2764 0.8714 6
7 H -1.7456 -0.2764 -0.8714 7
8 H 1.8705 0.6735 0.0000 8