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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 CH3CH2NH3+ (ethylamine, protonated)
Species Name Level
CH3CH2NH3+ ethylamine, protonated HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N 1.1729 -0.3525 0.0000 1
2 C 0.0000 0.6131 0.0000 2
3 C -1.3114 -0.1515 0.0000 3
4 H 2.0604 0.1325 0.0000 4
5 H 1.1568 -0.9526 0.8139 5
6 H 1.1568 -0.9526 -0.8139 6
7 H 0.1203 1.2272 0.8798 7
8 H 0.1203 1.2272 -0.8798 8
9 H -2.1273 0.5600 0.0000 9
10 H -1.4146 -0.7718 -0.8834 10
11 H -1.4146 -0.7718 0.8834 11