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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 NHF2 (difluoramine)
Species Name Level
NHF2 difluoramine HF/6-31G*
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nhf2.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N 0.0365 0.5669 0.0000 1
2 H -0.9121 0.8949 0.0000 2
3 F 0.0365 -0.2702 1.0638 3
4 F 0.0365 -0.2702 -1.0638 4