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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 P(CH3)3 (trimethylphosphine)
Species Name Level
P(CH3)3 trimethylphosphine HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 P 0.0000 0.0000 0.5907 1
2 C 0.0000 1.6394 -0.2733 2
3 C 1.4197 -0.8197 -0.2733 3
4 C -1.4197 -0.8197 -0.2733 4
5 H 0.0000 1.5415 -1.3553 5
6 H -0.8754 2.2093 0.0210 6
7 H 0.8754 2.2093 0.0210 7
8 H 1.3350 -0.7707 -1.3553 8
9 H 2.3510 -0.3465 0.0210 9
10 H 1.4756 -1.8628 0.0210 10
11 H -1.3350 -0.7707 -1.3553 11
12 H -1.4756 -1.8628 0.0210 12
13 H -2.3510 -0.3465 0.0210 13