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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 CH3OC2H5 (Ethane, methoxy-)
Species Name Level
CH3OC2H5 Ethane, methoxy- HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 1.2553 1.2920 0.0000 1
2 O 0.0000 0.6931 0.0000 2
3 C 0.0312 -0.7030 0.0000 3
4 C -1.3944 -1.2182 0.0000 4
5 H 1.1073 2.3634 0.0000 5
6 H 1.8296 1.0165 0.8830 6
7 H 1.8296 1.0165 -0.8830 7
8 H 0.5670 -1.0650 -0.8774 8
9 H 0.5670 -1.0650 0.8774 9
10 H -1.4072 -2.3037 0.0000 10
11 H -1.9230 -0.8663 0.8787 11
12 H -1.9230 -0.8663 -0.8787 12