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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 55
Choose the bonds for CHF2CH2F (Ethane, 1,1,2-trifluoro)
Species Name Level
CHF2CH2F Ethane, 1,1,2-trifluoro HF/6-31G*
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ch2fchf2.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.7697 -0.5932 -0.2763 1
2 C 0.4664 0.0205 0.3263 2
3 F -1.8535 0.1142 0.1484 3
4 F 1.5182 -0.7449 -0.0090 4
5 F 0.6665 1.2420 -0.1828 5
6 H -0.7100 -0.5466 -1.3544 6
7 H -0.8678 -1.6200 0.0461 7
8 H 0.4173 0.1009 1.4002 8