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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 CH5N3 (Guanidine)
Species Name Level
CH5N3 Guanidine HF/6-31G*
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guanidine.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.0184 0.1246 -0.0001 1
2 N -0.2266 1.3669 0.0077 2
3 N -0.9637 -0.8879 0.0766 3
4 N 1.2710 -0.3728 -0.0834 4
5 H -1.2043 1.5872 -0.0252 5
6 H -1.9062 -0.5911 -0.0547 6
7 H -0.7458 -1.6975 -0.4650 7
8 H 1.9486 0.3534 0.0123 8
9 H 1.4543 -1.1422 0.5263 9