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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 CH3CHNOH (Acetaldoxime)
Species Name Level
CH3CHNOH Acetaldoxime HF/6-31G*
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acetaldoxime.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -1.4524 0.4720 0.0000 1
2 C 0.0000 0.8462 0.0000 2
3 N 1.0004 0.0914 0.0000 3
4 O 0.6770 -1.2441 0.0000 4
5 H 1.5164 -1.6810 0.0000 5
6 H -1.5932 -0.5974 0.0000 6
7 H -1.9387 0.8944 0.8745 7
8 H -1.9387 0.8944 -0.8745 8
9 H 0.2493 1.8941 0.0000 9