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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 CH3NH3+ (protonated methylamine)
Species Name Level
CH3NH3+ protonated methylamine HF/6-31G*
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ch3nh3q1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 -0.7991 1
2 N 0.0000 0.0000 0.7082 2
3 H 0.0000 -1.0245 -1.1347 3
4 H -0.8872 0.5122 -1.1347 4
5 H 0.8872 0.5122 -1.1347 5
6 H 0.0000 0.9406 1.0804 6
7 H -0.8146 -0.4703 1.0804 7
8 H 0.8146 -0.4703 1.0804 8