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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 55
Choose the bonds for CH3CN- (acetonitrile anion)
Species Name Level
CH3CN- acetonitrile anion HF/6-31G*
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ch3cnq-1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.8755 -0.7013 0.0000 1
2 C 0.0000 0.6222 0.0000 2
3 N 1.2187 0.5131 0.0000 3
4 H -1.9455 -0.4847 0.0000 4
5 H -0.6661 -1.3162 0.8787 5
6 H -0.6661 -1.3162 -0.8787 6