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 CH2CHSCHCH2 (Divinyl sulfide)

1910171554

B3LYP/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0254 -0.9670 0.0098   -0.0219 -0.9669 -0.0230
C2 1.0943 0.4071 0.3393   -1.0978 0.4076 -0.3272
C3 -1.5773 -0.2147 -0.0195   1.5782 -0.2090 0.0072
C4 2.3075 0.5387 -0.2073   -2.3082 0.5270 0.2283
C5 -1.8850 1.0834 -0.1300   1.8817 1.0886 0.1338
H6 0.7289 1.1030 1.0921   -0.7395 1.1152 -1.0724
H7 -2.3584 -0.9664 0.0690   2.3615 -0.9564 -0.0962
H8 2.9690 1.3384 0.1126   -2.9745 1.3286 -0.0765
H9 2.6774 -0.1432 -0.9672   -2.6711 -0.1667 0.9809
H10 -1.1357 1.8593 -0.2476   1.1302 1.8600 0.2665
H11 -2.9247 1.3948 -0.1110   2.9201 1.4042 0.1130
Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.7718 1.7708 2.7427 2.8060 2.4396 2.3845 3.7404 2.9439 3.0663 3.7810
C2 1.7718 2.7664 1.3372 3.0909 1.0883 3.7257 2.1055 2.1251 2.7250 4.1630
C3 1.7708 2.7664 3.9617 1.3386 2.8794 1.0876 4.8061 4.3596 2.1327 2.1010
C4 2.7427 1.3372 3.9617 4.2285 2.1211 4.9104 1.0860 1.0860 3.6880 5.3027
C5 2.8060 3.0909 1.3386 4.2285 2.8856 2.1131 4.8667 4.7981 1.0850 1.0855
H6 2.4396 1.0883 2.8794 2.1211 2.8856 3.8550 2.4562 3.0969 2.4173 3.8577
H7 2.3845 3.7257 1.0876 4.9104 2.1131 3.8550 5.8047 5.2068 3.0951 2.4348
H8 3.7404 2.1055 4.8061 1.0860 4.8667 2.4562 5.8047 1.8564 4.1532 5.8982
H9 2.9439 2.1251 4.3596 1.0860 4.7981 3.0969 5.2068 1.8564 4.3667 5.8722
H10 3.0663 2.7250 2.1327 3.6880 1.0850 2.4173 3.0951 4.1532 4.3667 1.8533
H11 3.7810 4.1630 2.1010 5.3027 1.0855 3.8577 2.4348 5.8982 5.8722 1.8533
Maximum atom distance is 5.8982Å between atoms H8 and H11.
picture of Divinyl sulfide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 C4 123.205 S1 C3 C5 128.416
C2 S1 C3 102.686
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H6 114.963 S1 C3 H7 110.797
C2 C4 H8 120.311 C2 C4 H9 122.230
C3 C5 H10 122.932 C3 C5 H11 119.796
C4 C2 H6 121.629 C5 C3 H7 120.787
H8 C4 H9 117.454 H10 C5 H11 117.270

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