return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C2H5SC2H5 (Diethyl sulfide) 1A1 C2V

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

G4
This model chemistry uses a geometry from B3LYP/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.5584   0.5584 0.0000 0.0000
C2 0.0000 1.3998 -0.6205   -0.6205 0.0000 1.3998
C3 0.0000 -1.3998 -0.6205   -0.6205 0.0000 -1.3998
C4 0.0000 2.7280 0.1343   0.1343 0.0000 2.7280
C5 0.0000 -2.7280 0.1343   0.1343 0.0000 -2.7280
H6 0.8856 1.3197 -1.2594   -1.2594 0.8856 1.3197
H7 -0.8856 1.3197 -1.2594   -1.2594 -0.8856 1.3197
H8 0.8856 -1.3197 -1.2594   -1.2594 0.8856 -1.3197
H9 -0.8856 -1.3197 -1.2594   -1.2594 -0.8856 -1.3197
H10 0.0000 3.5641 -0.5722   -0.5722 0.0000 3.5641
H11 0.0000 -3.5641 -0.5722   -0.5722 0.0000 -3.5641
H12 -0.8852 2.8211 0.7703   0.7703 -0.8852 2.8211
H13 0.8852 2.8211 0.7703   0.7703 0.8852 2.8211
H14 0.8852 -2.8211 0.7703   0.7703 0.8852 -2.8211
H15 -0.8852 -2.8211 0.7703   0.7703 -0.8852 -2.8211
Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
S1 1.8301 1.8301 2.7608 2.7608 2.4146 2.4146 2.4146 2.4146 3.7392 3.7392 2.9643 2.9643 2.9643 2.9643
C2 1.8301 2.7997 1.5277 4.1963 1.0950 1.0950 2.9306 2.9306 2.1648 4.9642 2.1767 2.1767 4.5315 4.5315
C3 1.8301 2.7997 4.1963 1.5277 2.9306 2.9306 1.0950 1.0950 4.9642 2.1648 4.5315 4.5315 2.1767 2.1767
C4 2.7608 1.5277 4.1963 5.4560 2.1703 2.1703 4.3715 4.3715 1.0947 6.3317 1.0940 1.0940 5.6552 5.6552
C5 2.7608 4.1963 1.5277 5.4560 4.3715 4.3715 2.1703 2.1703 6.3317 1.0947 5.6552 5.6552 1.0940 1.0940
H6 2.4146 1.0950 2.9306 2.1703 4.3715 1.7712 2.6394 3.1786 2.5088 5.0108 3.0838 2.5247 4.6115 4.9398
H7 2.4146 1.0950 2.9306 2.1703 4.3715 1.7712 3.1786 2.6394 2.5088 5.0108 2.5247 3.0838 4.9398 4.6115
H8 2.4146 2.9306 1.0950 4.3715 2.1703 2.6394 3.1786 1.7712 5.0108 2.5088 4.9398 4.6115 2.5247 3.0838
H9 2.4146 2.9306 1.0950 4.3715 2.1703 3.1786 2.6394 1.7712 5.0108 2.5088 4.6115 4.9398 3.0838 2.5247
H10 3.7392 2.1648 4.9642 1.0947 6.3317 2.5088 2.5088 5.0108 5.0108 7.1283 1.7715 1.7715 6.5847 6.5847
H11 3.7392 4.9642 2.1648 6.3317 1.0947 5.0108 5.0108 2.5088 2.5088 7.1283 6.5847 6.5847 1.7715 1.7715
H12 2.9643 2.1767 4.5315 1.0940 5.6552 3.0838 2.5247 4.9398 4.6115 1.7715 6.5847 1.7705 5.9135 5.6423
H13 2.9643 2.1767 4.5315 1.0940 5.6552 2.5247 3.0838 4.6115 4.9398 1.7715 6.5847 1.7705 5.6423 5.9135
H14 2.9643 4.5315 2.1767 5.6552 1.0940 4.6115 4.9398 2.5247 3.0838 6.5847 1.7715 5.9135 5.6423 1.7705
H15 2.9643 4.5315 2.1767 5.6552 1.0940 4.9398 4.6115 3.0838 2.5247 6.5847 1.7715 5.6423 5.9135 1.7705
Maximum atom distance is 7.1283Å 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 110.278 S1 C3 C5 110.278
C2 S1 C3 100.028
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H6 108.857 S1 C2 H7 108.857
S1 C3 H8 108.857 S1 C3 H9 108.857
C2 C4 H10 110.058 C2 C4 H12 111.170
C2 C4 H13 111.170 C3 C5 H11 110.058
C3 C5 H14 111.170 C3 C5 H15 111.170
C4 C2 H6 110.419 C4 C2 H7 110.419
C5 C3 H8 110.419 C5 C3 H9 110.419
H6 C2 H7 107.953 H8 C3 H9 107.953
H10 C4 H12 108.120 H10 C4 H13 108.120
H11 C5 H14 108.120 H11 C5 H15 108.120
H12 C4 H13 108.092 H14 C5 H15 108.092

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