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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 CH3NH2+ (methyl amine cation)
Species Name Level
CH3NH2+ methyl amine cation HF/6-31G*
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ch3nh2q1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.0057 -0.7317 0.0000 1
2 N -0.0057 0.7264 0.0000 2
3 H 1.0336 -1.0501 0.0000 3
4 H -0.4979 -1.0811 0.8943 4
5 H -0.4979 -1.0811 -0.8943 5
6 H 0.0181 1.2590 -0.8580 6
7 H 0.0181 1.2590 0.8580 7