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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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 55
Choose the bonds for CH3PHCH3 (dimethylphosphine)
Species Name Level
CH3PHCH3 dimethylphosphine HF/6-31G*
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ch3phch3.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 P -0.0374 -0.6591 0.0000 1
2 H 1.3334 -0.9655 0.0000 2
3 C -0.0374 0.5245 1.4291 3
4 C -0.0374 0.5245 -1.4291 4
5 H -1.0133 0.9925 1.5085 5
6 H -1.0133 0.9925 -1.5085 6
7 H 0.1414 -0.0169 2.3519 7
8 H 0.1414 -0.0169 -2.3519 8
9 H 0.7107 1.3037 1.3328 9
10 H 0.7107 1.3037 -1.3328 10