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Geometry for CH3SCH2CH3 (Ethane, (methylthio)-) 1A' CS

1910171554
InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3 INChIKey=WXEHBUMAEPOYKP-UHFFFAOYSA-N

B3LYP/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.7675 -1.3346 0.0000   -2.2123 -0.1047 0.0000
H2 1.9412 -2.4168 0.0000   -3.0380 0.6160 0.0000
H3 2.2425 -0.9074 0.8886   -2.3042 -0.7369 0.8886
H4 2.2425 -0.9074 -0.8886   -2.3042 -0.7369 -0.8886
C5 0.2612 -1.0460 0.0000   -0.8698 0.6370 0.0000
H6 -0.2223 -1.4471 -0.8938   -0.7547 1.2545 -0.8938
H7 -0.2223 -1.4471 0.8938   -0.7547 1.2545 0.8938
S8 0.0000 0.8451 0.0000   0.5406 -0.6496 0.0000
C9 -1.9017 0.8689 0.0000   2.0176 0.5485 0.0000
H10 -2.2757 0.3767 -0.8992   1.9902 1.1661 -0.8992
H11 -2.2757 0.3767 0.8992   1.9902 1.1661 0.8992
H12 -2.1923 1.9200 0.0000   2.9133 -0.0736 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 S8 C9 H10 H11 H12
C1 1.0960 1.0944 1.0944 1.5338 2.1843 2.1843 2.8063 4.2800 4.4816 4.4816 5.1257
H2 1.0960 1.7772 1.7772 2.1683 2.5338 2.5338 3.7958 5.0560 5.1376 5.1376 5.9912
H3 1.0944 1.7772 1.7772 2.1759 3.0893 2.5232 2.9816 4.5956 5.0259 4.6972 5.3341
H4 1.0944 1.7772 1.7772 2.1759 2.5232 3.0893 2.9816 4.5956 4.6972 5.0259 5.3341
C5 1.5338 2.1683 2.1759 2.1759 1.0925 1.0925 1.9091 2.8887 3.0444 3.0444 3.8493
H6 2.1843 2.5338 3.0893 2.5232 1.0925 1.7877 2.4703 2.9971 2.7464 3.2799 4.0022
H7 2.1843 2.5338 2.5232 3.0893 1.0925 1.7877 2.4703 2.9971 3.2799 2.7464 4.0022
S8 2.8063 3.7958 2.9816 2.9816 1.9091 2.4703 2.4703 1.9018 2.4914 2.4914 2.4417
C9 4.2800 5.0560 4.5956 4.5956 2.8887 2.9971 2.9971 1.9018 1.0912 1.0912 1.0906
H10 4.4816 5.1376 5.0259 4.6972 3.0444 2.7464 3.2799 2.4914 1.0912 1.7984 1.7881
H11 4.4816 5.1376 4.6972 5.0259 3.0444 3.2799 2.7464 2.4914 1.0912 1.7984 1.7881
H12 5.1257 5.9912 5.3341 5.3341 3.8493 4.0022 4.0022 2.4417 1.0906 1.7881 1.7881
Maximum atom distance is 5.9912Å between atoms H2 and H12.
picture of Ethane, (methylthio)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 S8 108.709 C5 S8 C9 98.579
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 111.441 C1 C5 H7 111.441
H2 C1 H3 108.457 H2 C1 H4 108.457
H2 C1 C5 109.964 H3 C1 H4 108.578
H3 C1 C5 110.659 H4 C1 C5 110.659
H6 C5 H7 109.801 H6 C5 S8 107.646
H7 C5 S8 107.646 S8 C9 H10 109.701
S8 C9 H11 109.701 S8 C9 H12 106.173
H10 C9 H11 110.981 H10 C9 H12 110.084
H11 C9 H12 110.084

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.