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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

G3B3
This model chemistry uses a geometry from B3LYP/6-31G*


Point group is C2v
Atom Internal
x (Å) y (Å) z (Å)
S1 0.0000 0.0000 0.5611
C2 0.0000 1.4062 -0.6224
C3 0.0000 -1.4062 -0.6224
C4 0.0000 2.7344 0.1340
C5 0.0000 -2.7344 0.1340
H6 0.8864 1.3301 -1.2629
H7 -0.8864 1.3301 -1.2629
H8 0.8864 -1.3301 -1.2629
H9 -0.8864 -1.3301 -1.2629
H10 0.0000 3.5715 -0.5734
H11 0.0000 -3.5715 -0.5734
H12 -0.8864 2.8281 0.7702
H13 0.8864 2.8281 0.7702
H14 0.8864 -2.8281 0.7702
H15 -0.8864 -2.8281 0.7702
Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
S1 1.8379 1.8379 2.7675 2.7675 2.4253 2.4253 2.4253 2.4253 3.7473 3.7473 2.9711 2.9711 2.9711 2.9711
C2 1.8379 2.8124 1.5285 4.2091 1.0963 1.0963 2.9468 2.9468 2.1658 4.9780 2.1787 2.1787 4.5447 4.5447
C3 1.8379 2.8124 4.2091 1.5285 2.9468 2.9468 1.0963 1.0963 4.9780 2.1658 4.5447 4.5447 2.1787 2.1787
C4 2.7675 1.5285 4.2091 5.4688 2.1701 2.1701 4.3883 4.3883 1.0960 6.3454 1.0951 1.0951 5.6684 5.6684
C5 2.7675 4.2091 1.5285 5.4688 4.3883 4.3883 2.1701 2.1701 6.3454 1.0960 5.6684 5.6684 1.0951 1.0951
H6 2.4253 1.0963 2.9468 2.1701 4.3883 1.7727 2.6603 3.1968 2.5070 5.0286 3.0855 2.5254 4.6286 4.9565
H7 2.4253 1.0963 2.9468 2.1701 4.3883 1.7727 3.1968 2.6603 2.5070 5.0286 2.5254 3.0855 4.9565 4.6286
H8 2.4253 2.9468 1.0963 4.3883 2.1701 2.6603 3.1968 1.7727 5.0286 2.5070 4.9565 4.6286 2.5254 3.0855
H9 2.4253 2.9468 1.0963 4.3883 2.1701 3.1968 2.6603 1.7727 5.0286 2.5070 4.6286 4.9565 3.0855 2.5254
H10 3.7473 2.1658 4.9780 1.0960 6.3454 2.5070 2.5070 5.0286 5.0286 7.1430 1.7730 1.7730 6.5989 6.5989
H11 3.7473 4.9780 2.1658 6.3454 1.0960 5.0286 5.0286 2.5070 2.5070 7.1430 6.5989 6.5989 1.7730 1.7730
H12 2.9711 2.1787 4.5447 1.0951 5.6684 3.0855 2.5254 4.9565 4.6286 1.7730 6.5989 1.7728 5.9275 5.6561
H13 2.9711 2.1787 4.5447 1.0951 5.6684 2.5254 3.0855 4.6286 4.9565 1.7730 6.5989 1.7728 5.6561 5.9275
H14 2.9711 4.5447 2.1787 5.6684 1.0951 4.6286 4.9565 2.5254 3.0855 6.5989 1.7730 5.9275 5.6561 1.7728
H15 2.9711 4.5447 2.1787 5.6684 1.0951 4.9565 4.6286 3.0855 2.5254 6.5989 1.7730 5.6561 5.9275 1.7728
Maximum atom distance is 7.1430Å 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 110.255 S1 C3 C5 110.255
C2 S1 C3 99.833
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H6 108.854 S1 C2 H7 108.854
S1 C3 H8 108.854 S1 C3 H9 108.854
C2 C4 H10 110.138 C2 C4 H12 111.213
C2 C4 H13 111.213 C3 C5 H11 110.138
C3 C5 H14 111.213 C3 C5 H15 111.213
C4 C2 H6 110.456 C4 C2 H7 110.456
C5 C3 H8 110.456 C5 C3 H9 110.456
H6 C2 H7 107.907 H8 C3 H9 107.907
H10 C4 H12 108.036 H10 C4 H13 108.036
H11 C5 H14 108.036 H11 C5 H15 108.036
H12 C4 H13 108.084 H14 C5 H15 108.084

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