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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 C6H5CHO (benzaldehyde)
Species Name Level
C6H5CHO benzaldehyde HF/6-31G*
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benzal.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.5688 0.0000 1
2 C -1.0320 -0.3655 0.0000 2
3 C -0.7387 -1.7149 0.0000 3
4 C 0.5856 -2.1366 0.0000 4
5 C 1.6161 -1.2116 0.0000 5
6 C 1.3204 0.1421 0.0000 6
7 C -0.3054 2.0201 0.0000 7
8 O -1.4040 2.4788 0.0000 8
9 H 0.5700 2.6774 0.0000 9
10 H -2.0484 -0.0189 0.0000 10
11 H -1.5331 -2.4391 0.0000 11
12 H 0.8112 -3.1881 0.0000 12
13 H 2.6391 -1.5414 0.0000 13
14 H 2.1174 0.8660 0.0000 14