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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 CF3PH2 (phosphine, (trifluoromethyl)-)
Species Name Level
CF3PH2 phosphine, (trifluoromethyl)- HF/6-31G*
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cf3ph2.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.3782 -0.0088 0.0000 1
2 P -1.4892 -0.0945 0.0000 2
3 F 0.8661 1.2212 0.0000 3
4 F 0.8661 -0.6207 1.0687 4
5 F 0.8661 -0.6207 -1.0687 5
6 H -1.6581 0.8262 -1.0394 6
7 H -1.6581 0.8262 1.0394 7