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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 As(CH3)3 (trimethyl arsine)
Species Name Level
As(CH3)3 trimethyl arsine HF/6-31G*
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tmas.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 As 0.0000 0.0000 0.4589 1
2 C 0.0000 1.7026 -0.5043 2
3 C 1.4745 -0.8513 -0.5043 3
4 C -1.4745 -0.8513 -0.5043 4
5 H 0.0000 1.5501 -1.5775 5
6 H 1.3424 -0.7750 -1.5775 6
7 H -1.3424 -0.7750 -1.5775 7
8 H -0.8762 2.2748 -0.2225 8
9 H 2.4081 -0.3786 -0.2225 9
10 H -1.5319 -1.8962 -0.2225 10
11 H 0.8762 2.2748 -0.2225 11
12 H 1.5319 -1.8962 -0.2225 12
13 H -2.4081 -0.3786 -0.2225 13