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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 CH3CHBrCH3 (i-propyl bromide)
Species Name Level
CH3CHBrCH3 i-propyl bromide HF/6-31G*
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iprbr.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.4514 -0.9058 0.0000 1
2 Br -0.0656 1.0099 0.0000 2
3 H 1.5292 -0.8695 0.0000 3
4 C -0.0656 -1.5561 1.2717 4
5 C -0.0656 -1.5561 -1.2717 5
6 H -1.1485 -1.5327 1.3057 6
7 H 0.2559 -2.5943 1.2993 7
8 H 0.3162 -1.0566 2.1528 8
9 H -1.1485 -1.5327 -1.3057 9
10 H 0.2559 -2.5943 -1.2993 10
11 H 0.3162 -1.0566 -2.1528 11