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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 NH2CH2CH2CH3 (1-Propanamine)
Species Name Level
NH2CH2CH2CH3 1-Propanamine HF/6-31G*
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pram1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 1.4283 1.2900 0.0000 1
2 C 0.0000 0.7459 0.0000 2
3 C -0.0543 -0.7838 0.0000 3
4 N -1.3864 -1.3674 0.0000 4
5 H 1.4364 2.3752 0.0000 5
6 H 1.9757 0.9557 0.8769 6
7 H 1.9757 0.9557 -0.8769 7
8 H -0.5339 1.1209 0.8716 8
9 H -0.5339 1.1209 -0.8716 9
10 H 0.4743 -1.1651 -0.8689 10
11 H 0.4743 -1.1651 0.8689 11
12 H -1.9038 -1.0692 -0.8050 12
13 H -1.9038 -1.0692 0.8050 13