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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 53
Choose the bonds for CH3CHF2 (Ethane, 1,1-difluoro-)
Species Name Level
CH3CHF2 Ethane, 1,1-difluoro- HF/6-31G*
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ch3chf2.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.3242 0.1587 0.0000 1
2 C -0.9028 1.0256 0.0000 2
3 H 1.2499 0.7131 0.0000 3
4 F 0.3242 -0.6402 1.0833 4
5 F 0.3242 -0.6402 -1.0833 5
6 H -1.7851 0.3972 0.0000 6
7 H -0.9141 1.6534 0.8826 7
8 H -0.9141 1.6534 -0.8826 8