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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

HF/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.5465   0.5465 0.0000 0.0000
C2 0.0000 1.3966 -0.6163   -0.6163 1.3966 0.0000
C3 0.0000 -1.3966 -0.6163   -0.6163 -1.3966 0.0000
C4 0.0000 2.7216 0.1410   0.1410 2.7216 0.0000
C5 0.0000 -2.7216 0.1410   0.1410 -2.7216 0.0000
H6 0.8764 1.3278 -1.2506   -1.2506 1.3278 0.8764
H7 -0.8764 1.3278 -1.2506   -1.2506 1.3278 -0.8764
H8 0.8764 -1.3278 -1.2506   -1.2506 -1.3278 0.8764
H9 -0.8764 -1.3278 -1.2506   -1.2506 -1.3278 -0.8764
H10 0.0000 3.5501 -0.5600   -0.5600 3.5501 0.0000
H11 0.0000 -3.5501 -0.5600   -0.5600 -3.5501 0.0000
H12 -0.8784 2.8126 0.7703   0.7703 2.8126 -0.8784
H13 0.8784 2.8126 0.7703   0.7703 2.8126 0.8784
H14 0.8784 -2.8126 0.7703   0.7703 -2.8126 0.8784
H15 -0.8784 -2.8126 0.7703   0.7703 -2.8126 -0.8784
Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
S1 1.8173 1.8173 2.7516 2.7516 2.4002 2.4002 2.4002 2.4002 3.7185 3.7185 2.9551 2.9551 2.9551 2.9551
C2 1.8173 2.7932 1.5261 4.1872 1.0840 1.0840 2.9314 2.9314 2.1542 4.9470 2.1678 2.1678 4.5179 4.5179
C3 1.8173 2.7932 4.1872 1.5261 2.9314 2.9314 1.0840 1.0840 4.9470 2.1542 4.5179 4.5179 2.1678 2.1678
C4 2.7516 1.5261 4.1872 5.4431 2.1557 2.1557 4.3706 4.3706 1.0853 6.3107 1.0844 1.0844 5.6387 5.6387
C5 2.7516 4.1872 1.5261 5.4431 4.3706 4.3706 2.1557 2.1557 6.3107 1.0853 5.6387 5.6387 1.0844 1.0844
H6 2.4002 1.0840 2.9314 2.1557 4.3706 1.7528 2.6556 3.1819 2.4866 5.0039 3.0607 2.5077 4.6073 4.9302
H7 2.4002 1.0840 2.9314 2.1557 4.3706 1.7528 3.1819 2.6556 2.4866 5.0039 2.5077 3.0607 4.9302 4.6073
H8 2.4002 2.9314 1.0840 4.3706 2.1557 2.6556 3.1819 1.7528 5.0039 2.4866 4.9302 4.6073 2.5077 3.0607
H9 2.4002 2.9314 1.0840 4.3706 2.1557 3.1819 2.6556 1.7528 5.0039 2.4866 4.6073 4.9302 3.0607 2.5077
H10 3.7185 2.1542 4.9470 1.0853 6.3107 2.4866 2.4866 5.0039 5.0039 7.1001 1.7564 1.7564 6.5593 6.5593
H11 3.7185 4.9470 2.1542 6.3107 1.0853 5.0039 5.0039 2.4866 2.4866 7.1001 6.5593 6.5593 1.7564 1.7564
H12 2.9551 2.1678 4.5179 1.0844 5.6387 3.0607 2.5077 4.9302 4.6073 1.7564 6.5593 1.7567 5.8931 5.6252
H13 2.9551 2.1678 4.5179 1.0844 5.6387 2.5077 3.0607 4.6073 4.9302 1.7564 6.5593 1.7567 5.6252 5.8931
H14 2.9551 4.5179 2.1678 5.6387 1.0844 4.6073 4.9302 2.5077 3.0607 6.5593 1.7564 5.8931 5.6252 1.7567
H15 2.9551 4.5179 2.1678 5.6387 1.0844 4.9302 4.6073 3.0607 2.5077 6.5593 1.7564 5.6252 5.8931 1.7567
Maximum atom distance is 7.1001Å 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 110.470 S1 C3 C5 110.470
C2 S1 C3 100.439
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H6 109.004 S1 C2 H7 109.004
S1 C3 H8 109.004 S1 C3 H9 109.004
C2 C4 H10 110.018 C2 C4 H12 111.155
C2 C4 H13 111.155 C3 C5 H11 110.018
C3 C5 H14 111.155 C3 C5 H15 111.155
C4 C2 H6 110.209 C4 C2 H7 110.209
C5 C3 H8 110.209 C5 C3 H9 110.209
H6 C2 H7 107.888 H8 C3 H9 107.888
H10 C4 H12 108.105 H10 C4 H13 108.105
H11 C5 H14 108.105 H11 C5 H15 108.105
H12 C4 H13 108.193 H14 C5 H15 108.193

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