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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 C3H3N+ (acrylonitrile cation)
Species Name Level
C3H3N+ acrylonitrile cation HF/6-31G*
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ch2chcnq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.7690 0.0000 1
2 N -0.5219 1.8151 0.0000 2
3 C 0.6183 -0.4677 0.0000 3
4 H 1.6946 -0.5023 0.0000 4
5 C -0.1450 -1.6362 0.0000 5
6 H -1.2201 -1.5978 0.0000 6
7 H 0.3390 -2.5966 0.0000 7