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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 C3H6S3 (1,3,5-Trithiane)
Species Name Level
C3H6S3 1,3,5-Trithiane HF/6-31G*
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c3h6s3.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 1.5976 0.3931 1
2 C 1.3836 -0.7988 0.3931 2
3 C -1.3836 -0.7988 0.3931 3
4 S 1.5389 0.8885 -0.2459 4
5 S 0.0000 -1.7770 -0.2459 5
6 S -1.5389 0.8885 -0.2459 6
7 H 0.0000 1.5589 1.4749 7
8 H 1.3500 -0.7794 1.4749 8
9 H -1.3500 -0.7794 1.4749 9
10 H 0.0000 2.6383 0.1015 10
11 H 2.2849 -1.3192 0.1015 11
12 H -2.2849 -1.3192 0.1015 12