|
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.
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.