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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 CH3CH2CHO (Propanal)
Species Name Level
CH3CH2CHO Propanal HF/6-31G*
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propanal.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 1.4524 0.4494 0.0000 1
2 C 0.0000 0.9107 0.0000 2
3 C -0.9970 -0.2203 0.0000 3
4 O -0.7132 -1.3740 0.0000 4
5 H 2.1218 1.3027 0.0000 5
6 H 1.6672 -0.1533 0.8742 6
7 H 1.6672 -0.1533 -0.8742 7
8 H -0.2171 1.5341 0.8664 8
9 H -0.2171 1.5341 -0.8664 9
10 H -2.0486 0.0886 0.0000 10