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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 CH6N3+ (guanidinium)
Species Name Level
CH6N3+ guanidinium HF/6-31G*
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ch6n3q1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.0000 1
2 N 0.0000 1.3216 0.0000 2
3 N 1.1445 -0.6608 0.0000 3
4 N -1.1445 -0.6608 0.0000 4
5 H 0.8487 1.8440 0.0002 5
6 H -0.8487 1.8440 -0.0002 6
7 H 1.1726 -1.6570 0.0002 7
8 H 2.0212 -0.1870 -0.0002 8
9 H -2.0212 -0.1870 0.0002 9
10 H -1.1726 -1.6570 -0.0002 10