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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 C3H3NO (Oxazole)
Species Name Level
C3H3NO Oxazole HF/6-31G*
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oxazole.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 O -1.0787 0.3094 0.0000 1
2 C 0.0000 1.0857 0.0000 2
3 N 1.1060 0.4647 0.0000 3
4 C 0.7389 -0.8742 0.0000 4
5 C -0.5916 -0.9549 0.0000 5
6 H -0.1602 2.1425 0.0000 6
7 H 1.4645 -1.6585 0.0000 7
8 H -1.3002 -1.7518 0.0000 8