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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 C5H8O (Methyl cyclopropyl ketone)
Species Name Level
C5H8O Methyl cyclopropyl ketone HF/6-31G*
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c765435.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 O 1.4663 0.5710 0.0000 1
2 C 0.2855 0.7586 0.0000 2
3 C -0.2989 2.1525 0.0000 3
4 C -0.6862 -0.3761 0.0000 4
5 C -0.2989 -1.6332 0.7405 5
6 C -0.2989 -1.6332 -0.7405 6
7 H 0.4962 2.8848 0.0000 7
8 H -0.9271 2.2942 -0.8749 8
9 H -0.9271 2.2942 0.8749 9
10 H -1.7273 -0.1053 0.0000 10
11 H 0.6516 -1.6167 1.2406 11
12 H -1.0825 -2.1570 1.2580 12
13 H 0.6516 -1.6167 -1.2406 13
14 H -1.0825 -2.1570 -1.2580 14