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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
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 C5H10O (3-Pentanone)
Species Name Level
C5H10O 3-Pentanone HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 O 0.0000 0.0000 1.2656 1
2 C 0.0000 0.0000 0.0727 2
3 C 0.0000 1.2907 -0.7293 3
4 C 0.0000 -1.2907 -0.7293 4
5 C 0.0000 2.5459 0.1352 5
6 C 0.0000 -2.5459 0.1352 6
7 H 0.8663 1.2760 -1.3880 7
8 H -0.8663 1.2760 -1.3880 8
9 H -0.8663 -1.2760 -1.3880 9
10 H 0.8663 -1.2760 -1.3880 10
11 H 0.0000 3.4338 -0.4885 11
12 H -0.8738 2.5772 0.7745 12
13 H 0.8738 2.5772 0.7745 13
14 H 0.0000 -3.4338 -0.4885 14
15 H 0.8738 -2.5772 0.7745 15
16 H -0.8738 -2.5772 0.7745 16