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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

MP2=FULL/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.4509   0.4509 0.0000 0.0000
C2 0.0000 1.3904 -0.6267   -0.6267 0.0000 1.3904
C3 0.0000 -1.3904 -0.6267   -0.6267 0.0000 -1.3904
C4 0.0000 2.6540 0.2248   0.2248 0.0000 2.6540
C5 0.0000 -2.6540 0.2248   0.2248 0.0000 -2.6540
H6 0.8645 1.3743 -1.2383   -1.2383 0.8645 1.3743
H7 -0.8645 1.3743 -1.2383   -1.2383 -0.8645 1.3743
H8 0.8645 -1.3743 -1.2383   -1.2383 0.8645 -1.3743
H9 -0.8645 -1.3743 -1.2383   -1.2383 -0.8645 -1.3743
H10 0.0000 3.5061 -0.4080   -0.4080 0.0000 3.5061
H11 0.0000 -3.5061 -0.4080   -0.4080 0.0000 -3.5061
H12 -0.8665 2.6695 0.8444   0.8444 -0.8665 2.6695
H13 0.8665 2.6695 0.8444   0.8444 0.8665 2.6695
H14 0.8665 -2.6695 0.8444   0.8444 0.8665 -2.6695
H15 -0.8665 -2.6695 0.8444   0.8444 -0.8665 -2.6695
Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
S1 1.7591 1.7591 2.6636 2.6636 2.3429 2.3429 2.3429 2.3429 3.6098 3.6098 2.8340 2.8340 2.8340 2.8340
C2 1.7591 2.7807 1.5238 4.1330 1.0590 1.0590 2.9605 2.9605 2.1270 4.9014 2.1334 2.1334 4.4042 4.4042
C3 1.7591 2.7807 4.1330 1.5238 2.9605 2.9605 1.0590 1.0590 4.9014 2.1270 4.4042 4.4042 2.1334 2.1334
C4 2.6636 1.5238 4.1330 5.3080 2.1273 2.1273 4.3721 4.3721 1.0614 6.1925 1.0653 1.0653 5.4290 5.4290
C5 2.6636 4.1330 1.5238 5.3080 4.3721 4.3721 2.1273 2.1273 6.1925 1.0614 5.4290 5.4290 1.0653 1.0653
H6 2.3429 1.0590 2.9605 2.1273 4.3721 1.7289 2.7487 3.2472 2.4456 5.0255 3.0018 2.4525 4.5486 4.8668
H7 2.3429 1.0590 2.9605 2.1273 4.3721 1.7289 3.2472 2.7487 2.4456 5.0255 2.4525 3.0018 4.8668 4.5486
H8 2.3429 2.9605 1.0590 4.3721 2.1273 2.7487 3.2472 1.7289 5.0255 2.4456 4.8668 4.5486 2.4525 3.0018
H9 2.3429 2.9605 1.0590 4.3721 2.1273 3.2472 2.7487 1.7289 5.0255 2.4456 4.5486 4.8668 3.0018 2.4525
H10 3.6098 2.1270 4.9014 1.0614 6.1925 2.4456 2.4456 5.0255 5.0255 7.0122 1.7377 1.7377 6.3606 6.3606
H11 3.6098 4.9014 2.1270 6.1925 1.0614 5.0255 5.0255 2.4456 2.4456 7.0122 6.3606 6.3606 1.7377 1.7377
H12 2.8340 2.1334 4.4042 1.0653 5.4290 3.0018 2.4525 4.8668 4.5486 1.7377 6.3606 1.7329 5.6131 5.3389
H13 2.8340 2.1334 4.4042 1.0653 5.4290 2.4525 3.0018 4.5486 4.8668 1.7377 6.3606 1.7329 5.3389 5.6131
H14 2.8340 4.4042 2.1334 5.4290 1.0653 4.5486 4.8668 2.4525 3.0018 6.3606 1.7377 5.6131 5.3389 1.7329
H15 2.8340 4.4042 2.1334 5.4290 1.0653 4.8668 4.5486 3.0018 2.4525 6.3606 1.7377 5.3389 5.6131 1.7329
Maximum atom distance is 7.0122Å 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 108.246 S1 C3 C5 108.246
C2 S1 C3 104.444
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H6 109.986 S1 C2 H7 109.986
S1 C3 H8 109.986 S1 C3 H9 109.986
C2 C4 H10 109.424 C2 C4 H12 109.699
C2 C4 H13 109.699 C3 C5 H11 109.424
C3 C5 H14 109.699 C3 C5 H15 109.699
C4 C2 H6 109.588 C4 C2 H7 109.588
C5 C3 H8 109.588 C5 C3 H9 109.588
H6 C2 H7 109.429 H8 C3 H9 109.429
H10 C4 H12 109.580 H10 C4 H13 109.580
H11 C5 H14 109.580 H11 C5 H15 109.580
H12 C4 H13 108.844 H14 C5 H15 108.844

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