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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 C4H8O2 (Ethyl acetate)
Species Name Level
C4H8O2 Ethyl acetate HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -2.2947 -0.0137 0.0000 1
2 C -0.8850 -0.5398 0.0000 2
3 O 0.0000 0.4470 0.0000 3
4 O -0.5863 -1.6899 0.0000 4
5 C 1.3789 0.0919 0.0000 5
6 C 2.1784 1.3776 0.0000 6
7 H -2.9897 -0.8401 0.0000 7
8 H -2.4541 0.6061 0.8748 8
9 H -2.4541 0.6061 -0.8748 9
10 H 1.5879 -0.5092 0.8744 10
11 H 1.5879 -0.5092 -0.8744 11
12 H 3.2400 1.1522 0.0000 12
13 H 1.9536 1.9707 -0.8792 13
14 H 1.9536 1.9707 0.8792 14