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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

HF/SDD


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.7428 -1.3574 0.0000   2.2079 0.0698 0.0000
H2 1.8898 -2.4323 0.0000   3.0080 -0.6631 0.0000
H3 2.2303 -0.9499 0.8775   2.3225 0.6948 0.8775
H4 2.2303 -0.9499 -0.8775   2.3225 0.6948 -0.8775
C5 0.2474 -1.0318 0.0000   0.8497 -0.6355 0.0000
H6 -0.2364 -1.4346 -0.8781   0.7350 -1.2545 -0.8781
H7 -0.2364 -1.4346 0.8781   0.7350 -1.2545 0.8781
S8 0.0000 0.8260 0.0000   -0.5279 0.6353 0.0000
C9 -1.8620 0.9136 0.0000   -2.0160 -0.4873 0.0000
H10 -2.2594 0.4397 -0.8849   -2.0188 -1.1057 -0.8849
H11 -2.2594 0.4397 0.8849   -2.0188 -1.1057 0.8849
H12 -2.1285 1.9593 0.0000   -2.8892 0.1467 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 S8 C9 H10 H11 H12
C1 1.0850 1.0833 1.0833 1.5305 2.1667 2.1667 2.7937 4.2605 4.4755 4.4755 5.0977
H2 1.0850 1.7560 1.7560 2.1584 2.5074 2.5074 3.7667 5.0270 5.1232 5.1232 5.9525
H3 1.0833 1.7560 1.7549 2.1700 3.0662 2.5139 2.9830 4.5814 5.0194 4.6999 5.3134
H4 1.0833 1.7560 1.7549 2.1700 2.5139 3.0662 2.9830 4.5814 4.6999 5.0194 5.3134
C5 1.5305 2.1584 2.1700 2.1700 1.0805 1.0805 1.8742 2.8695 3.0385 3.0385 3.8198
H6 2.1667 2.5074 3.0662 2.5139 1.0805 1.7563 2.4367 2.9879 2.7579 3.2732 3.9837
H7 2.1667 2.5074 2.5139 3.0662 1.0805 1.7563 2.4367 2.9879 3.2732 2.7579 3.9837
S8 2.7937 3.7667 2.9830 2.9830 1.8742 2.4367 2.4367 1.8640 2.4570 2.4570 2.4114
C9 4.2605 5.0270 4.5814 4.5814 2.8695 2.9879 2.9879 1.8640 1.0796 1.0796 1.0791
H10 4.4755 5.1232 5.0194 4.6999 3.0385 2.7579 3.2732 2.4570 1.0796 1.7697 1.7633
H11 4.4755 5.1232 4.6999 5.0194 3.0385 3.2732 2.7579 2.4570 1.0796 1.7697 1.7633
H12 5.0977 5.9525 5.3134 5.3134 3.8198 3.9837 3.9837 2.4114 1.0791 1.7633 1.7633
Maximum atom distance is 5.9525Å 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 109.868 C5 S8 C9 100.277
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 110.989 C1 C5 H7 110.989
H2 C1 H3 108.162 H2 C1 H4 108.162
H2 C1 C5 110.067 H3 C1 H4 108.183
H3 C1 C5 111.082 H4 C1 C5 111.082
H6 C5 H7 108.727 H6 C5 S8 108.087
H7 C5 S8 108.087 S8 C9 H10 110.311
S8 C9 H11 110.311 S8 C9 H12 106.989
H10 C9 H11 110.103 H10 C9 H12 109.536
H11 C9 H12 109.536

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