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Geometry for C2H5SC2H5 (Diethyl sulfide) 1A1 C2V

1910171554
InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3 INChIKey=LJSQFQKUNVCTIA-UHFFFAOYSA-N

B3LYP/SDD


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.5898   0.5898 0.0000 0.0000
C2 0.0000 1.4421 -0.6404   -0.6404 0.0000 1.4421
C3 0.0000 -1.4421 -0.6404   -0.6404 0.0000 -1.4421
C4 0.0000 2.7744 0.1220   0.1220 0.0000 2.7744
C5 0.0000 -2.7744 0.1220   0.1220 0.0000 -2.7744
H6 0.8918 1.3485 -1.2709   -1.2709 0.8918 1.3485
H7 -0.8918 1.3485 -1.2709   -1.2709 -0.8918 1.3485
H8 0.8918 -1.3485 -1.2709   -1.2709 0.8918 -1.3485
H9 -0.8918 -1.3485 -1.2709   -1.2709 -0.8918 -1.3485
H10 0.0000 3.6156 -0.5845   -0.5845 0.0000 3.6156
H11 0.0000 -3.6156 -0.5845   -0.5845 0.0000 -3.6156
H12 -0.8882 2.8652 0.7591   0.7591 -0.8882 2.8652
H13 0.8882 2.8652 0.7591   0.7591 0.8882 2.8652
H14 0.8882 -2.8652 0.7591   0.7591 0.8882 -2.8652
H15 -0.8882 -2.8652 0.7591   0.7591 -0.8882 -2.8652
Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
S1 1.8955 1.8955 2.8136 2.8136 2.4649 2.4649 2.4649 2.4649 3.8015 3.8015 3.0045 3.0045 3.0045 3.0045
C2 1.8955 2.8841 1.5351 4.2849 1.0961 1.0961 2.9966 2.9966 2.1742 5.0580 2.1847 2.1847 4.6152 4.6152
C3 1.8955 2.8841 4.2849 1.5351 2.9966 2.9966 1.0961 1.0961 5.0580 2.1742 4.6152 4.6152 2.1847 2.1847
C4 2.8136 1.5351 4.2849 5.5488 2.1837 2.1837 4.4422 4.4422 1.0985 6.4289 1.0969 1.0969 5.7445 5.7445
C5 2.8136 4.2849 1.5351 5.5488 4.4422 4.4422 2.1837 2.1837 6.4289 1.0985 5.7445 5.7445 1.0969 1.0969
H6 2.4649 1.0961 2.9966 2.1837 4.4422 1.7835 2.6969 3.2333 2.5310 5.0900 3.0967 2.5340 4.6771 5.0044
H7 2.4649 1.0961 2.9966 2.1837 4.4422 1.7835 3.2333 2.6969 2.5310 5.0900 2.5340 3.0967 5.0044 4.6771
H8 2.4649 2.9966 1.0961 4.4422 2.1837 2.6969 3.2333 1.7835 5.0900 2.5310 5.0044 4.6771 2.5340 3.0967
H9 2.4649 2.9966 1.0961 4.4422 2.1837 3.2333 2.6969 1.7835 5.0900 2.5310 4.6771 5.0044 3.0967 2.5340
H10 3.8015 2.1742 5.0580 1.0985 6.4289 2.5310 2.5310 5.0900 5.0900 7.2312 1.7769 1.7769 6.6779 6.6779
H11 3.8015 5.0580 2.1742 6.4289 1.0985 5.0900 5.0900 2.5310 2.5310 7.2312 6.6779 6.6779 1.7769 1.7769
H12 3.0045 2.1847 4.6152 1.0969 5.7445 3.0967 2.5340 5.0044 4.6771 1.7769 6.6779 1.7765 5.9994 5.7303
H13 3.0045 2.1847 4.6152 1.0969 5.7445 2.5340 3.0967 4.6771 5.0044 1.7769 6.6779 1.7765 5.7303 5.9994
H14 3.0045 4.6152 2.1847 5.7445 1.0969 4.6771 5.0044 2.5340 3.0967 6.6779 1.7769 5.9994 5.7303 1.7765
H15 3.0045 4.6152 2.1847 5.7445 1.0969 5.0044 4.6771 3.0967 2.5340 6.6779 1.7769 5.7303 5.9994 1.7765
Maximum atom distance is 7.2312Å between atoms H10 and H11.
picture of Diethyl sulfide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 C4 109.755 S1 C3 C5 109.755
C2 S1 C3 99.068
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H6 107.958 S1 C2 H7 107.958
S1 C3 H8 107.958 S1 C3 H9 107.958
C2 C4 H10 110.192 C2 C4 H12 111.118
C2 C4 H13 111.118 C3 C5 H11 110.192
C3 C5 H14 111.118 C3 C5 H15 111.118
C4 C2 H6 111.088 C4 C2 H7 111.088
C5 C3 H8 111.088 C5 C3 H9 111.088
H6 C2 H7 108.888 H8 C3 H9 108.888
H10 C4 H12 108.073 H10 C4 H13 108.073
H11 C5 H14 108.073 H11 C5 H15 108.073
H12 C4 H13 108.153 H14 C5 H15 108.153

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