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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 CH3NNCH3 ((E)-1,2-Dimethyldiazene)
Species Name Level
CH3NNCH3 (E)-1,2-Dimethyldiazene HF/6-31G*
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dmdiaze.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N 0.3607 0.4870 0.0000 1
2 N -0.3607 -0.4870 0.0000 2
3 C -0.3607 1.7491 0.0000 3
4 C 0.3607 -1.7491 0.0000 4
5 H -1.4340 1.6035 0.0000 5
6 H 1.4340 -1.6035 0.0000 6
7 H -0.0565 2.3120 0.8752 7
8 H -0.0565 2.3120 -0.8752 8
9 H 0.0565 -2.3120 0.8752 9
10 H 0.0565 -2.3120 -0.8752 10