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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

PBEPBE/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.7237 -1.3409 0.0000   -2.1837 -0.0279 0.0000
H2 1.8675 -2.4335 0.0000   -2.9778 0.7362 0.0000
H3 2.2251 -0.9315 0.8915   -2.3200 -0.6606 0.8915
H4 2.2251 -0.9315 -0.8915   -2.3200 -0.6606 -0.8915
C5 0.2328 -1.0042 0.0000   -0.8085 0.6394 0.0000
H6 -0.2619 -1.4252 -0.8927   -0.6848 1.2771 -0.8927
H7 -0.2619 -1.4252 0.8927   -0.6848 1.2771 0.8927
S8 0.0000 0.8185 0.0000   0.5108 -0.6396 0.0000
C9 -1.8233 0.8898 0.0000   1.9800 0.4425 0.0000
H10 -2.2446 0.4146 -0.9004   2.0126 1.0767 -0.9004
H11 -2.2446 0.4146 0.9004   2.0126 1.0767 0.9004
H12 -2.1039 1.9533 0.0000   2.8629 -0.2135 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 S8 C9 H10 H11 H12
C1 1.1020 1.1017 1.1017 1.5285 2.1787 2.1787 2.7630 4.1902 4.4317 4.4317 5.0500
H2 1.1020 1.7829 1.7829 2.1715 2.5195 2.5195 3.7501 4.9665 5.0824 5.0824 5.9174
H3 1.1017 1.7829 1.7830 2.1839 3.1004 2.5355 2.9679 4.5279 5.0001 4.6680 5.2780
H4 1.1017 1.7829 1.7830 2.1839 2.5355 3.1004 2.9679 4.5279 4.6680 5.0001 5.2780
C5 1.5285 2.1715 2.1839 2.1839 1.1041 1.1041 1.8375 2.7955 2.9935 2.9935 3.7692
H6 2.1787 2.5195 3.1004 2.5355 1.1041 1.7855 2.4290 2.9317 2.7048 3.2452 3.9503
H7 2.1787 2.5195 2.5355 3.1004 1.1041 1.7855 2.4290 2.9317 3.2452 2.7048 3.9503
S8 2.7630 3.7501 2.9679 2.9679 1.8375 2.4290 2.4290 1.8247 2.4519 2.4519 2.3904
C9 4.1902 4.9665 4.5279 4.5279 2.7955 2.9317 2.9317 1.8247 1.1019 1.1019 1.0999
H10 4.4317 5.0824 5.0001 4.6680 2.9935 2.7048 3.2452 2.4519 1.1019 1.8008 1.7884
H11 4.4317 5.0824 4.6680 5.0001 2.9935 3.2452 2.7048 2.4519 1.1019 1.8008 1.7884
H12 5.0500 5.9174 5.2780 5.2780 3.7692 3.9503 3.9503 2.3904 1.0999 1.7884 1.7884
Maximum atom distance is 5.9174Å 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 110.005 C5 S8 C9 99.518
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 110.671 C1 C5 H7 110.671
H2 C1 H3 108.001 H2 C1 H4 108.001
H2 C1 C5 110.222 H3 C1 H4 108.035
H3 C1 C5 111.227 H4 C1 C5 111.227
H6 C5 H7 107.917 H6 C5 S8 108.757
H7 C5 S8 108.757 S8 C9 H10 111.417
S8 C9 H11 111.417 S8 C9 H12 107.017
H10 C9 H11 109.609 H10 C9 H12 108.636
H11 C9 H12 108.636

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