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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 PF3CH2 (phosphorane, trifluoromethylene-)
Species Name Level
PF3CH2 phosphorane, trifluoromethylene- HF/6-31G*
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pf3ch2.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 P -0.0231 0.1169 0.0000 1
2 C -0.4823 1.6534 0.0000 2
3 F 1.4463 -0.3892 0.0000 3
4 F -0.4823 -0.6970 1.2200 4
5 F -0.4823 -0.6970 -1.2200 5
6 H -0.5474 2.1873 -0.9274 6
7 H -0.5474 2.1873 0.9274 7