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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 CCl3CHO (trichloroacetaldehyde)
Species Name Level
CCl3CHO trichloroacetaldehyde HF/6-31G*
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ccl3cho.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0476 0.0377 0.0000 1
2 C 0.9208 -1.2324 0.0000 2
3 O 0.4869 -2.3237 0.0000 3
4 Cl -1.6615 -0.3439 0.0000 4
5 Cl 0.4869 0.9590 1.4513 5
6 Cl 0.4869 0.9590 -1.4513 6
7 H 1.9852 -1.0026 0.0000 7