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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 N2H5+ (protonated hydrazine)
Species Name Level
N2H5+ protonated hydrazine HF/6-31G*
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n2h5q1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N -0.0443 -0.6532 0.0000 1
2 N -0.0443 0.7750 0.0000 2
3 H 0.8675 -1.0975 0.0000 3
4 H -0.5597 -0.9730 0.8104 4
5 H -0.5597 -0.9730 -0.8104 5
6 H 0.4361 1.0953 -0.8203 6
7 H 0.4361 1.0953 0.8203 7