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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 C3H7NH3+ (n-propylamine, protonated)
Species Name Level
C3H7NH3+ n-propylamine, protonated HF/6-31G*
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c3h7nh2.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 1.5460 -1.2553 0.0000 1
2 C 0.0877 -0.7906 0.0000 2
3 C 0.0000 0.7295 0.0000 3
4 N -1.4519 1.1757 0.0000 4
5 H 1.5866 -2.3367 0.0000 5
6 H 2.0731 -0.9029 0.8796 6
7 H 2.0731 -0.9029 -0.8796 7
8 H -0.4212 -1.1845 0.8756 8
9 H -0.4212 -1.1845 -0.8756 9
10 H 0.4471 1.1681 0.8802 10
11 H 0.4471 1.1681 -0.8802 11
12 H -1.9426 0.8303 -0.8137 12
13 H -1.9426 0.8303 0.8137 13
14 H -1.5385 2.1833 0.0000 14