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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 CH3CN+ (Acetonitrile cation)
Species Name Level
CH3CN+ Acetonitrile cation HF/6-31G*
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ch3cnq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.0825 -1.1799 0.0000 1
2 C 0.0000 0.2570 0.0000 2
3 N 0.0974 1.4457 0.0000 3
4 H 0.9555 -1.5346 0.0000 4
5 H -0.5712 -1.5238 0.9059 5
6 H -0.5712 -1.5238 -0.9059 6