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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 C2H5NH+ (Protonated Aziridine)
Species Name Level
C2H5NH+ Protonated Aziridine HF/6-31G*
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c2h5nhq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N 0.0000 0.0000 0.8164 1
2 H -0.8381 0.0000 1.3704 2
3 H 0.8381 0.0000 1.3704 3
4 C 0.0000 0.7301 -0.4800 4
5 C 0.0000 -0.7301 -0.4800 5
6 H 0.9111 1.2624 -0.6738 6
7 H -0.9111 1.2624 -0.6738 7
8 H 0.9111 -1.2624 -0.6738 8
9 H -0.9111 -1.2624 -0.6738 9