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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH2CHSCHCH2 (Divinyl sulfide)
1A C2V
1910171554
InChI=1S/C4H6S/c1-3-5-4-2/h3-4H,1-2H2 INChIKey=UIYCHXAGWOYNNA-UHFFFAOYSA-N
HF/STO-3G
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0000 |
0.0000 |
0.6411 |
|
0.0000 |
0.6411 |
0.0000 |
C2 |
0.0000 |
1.3553 |
-0.4901 |
|
1.3553 |
-0.4901 |
0.0003 |
C3 |
0.0000 |
-1.3553 |
-0.4901 |
|
-1.3553 |
-0.4901 |
-0.0003 |
C4 |
-0.0006 |
2.6120 |
-0.1197 |
|
2.6120 |
-0.1197 |
-0.0001 |
C5 |
0.0006 |
-2.6120 |
-0.1197 |
|
-2.6120 |
-0.1197 |
0.0001 |
H6 |
0.0004 |
1.0993 |
-1.5436 |
|
1.0993 |
-1.5436 |
0.0006 |
H7 |
-0.0004 |
-1.0993 |
-1.5436 |
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-1.0993 |
-1.5436 |
-0.0006 |
H8 |
-0.0008 |
3.4130 |
-0.8450 |
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3.4130 |
-0.8450 |
-0.0001 |
H9 |
-0.0012 |
2.9139 |
0.9184 |
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2.9139 |
0.9184 |
-0.0006 |
H10 |
0.0008 |
-3.4130 |
-0.8450 |
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-3.4130 |
-0.8450 |
0.0001 |
H11 |
0.0012 |
-2.9139 |
0.9184 |
|
-2.9139 |
0.9184 |
0.0006 |
Atom - Atom Distances (Å)
|
S1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
S1 |
| 1.7653 |
1.7653 |
2.7205 |
2.7205 |
2.4457 |
2.4457 |
3.7225 |
2.9271 |
3.7225 |
2.9271 |
C2 |
1.7653 |
| 2.7105 |
1.3102 |
3.9845 |
1.0841 |
2.6711 |
2.0881 |
2.1008 |
4.7814 |
4.4955 |
C3 |
1.7653 |
2.7105 |
| 3.9845 |
1.3102 |
2.6711 |
1.0841 |
4.7814 |
4.4955 |
2.0881 |
2.1008 |
C4 |
2.7205 |
1.3102 |
3.9845 |
| 5.2239 |
2.0773 |
3.9751 |
1.0805 |
1.0812 |
6.0684 |
5.6226 |
C5 |
2.7205 |
3.9845 |
1.3102 |
5.2239 |
| 3.9751 |
2.0773 |
6.0684 |
5.6226 |
1.0805 |
1.0812 |
H6 |
2.4457 |
1.0841 |
2.6711 |
2.0773 |
3.9751 |
| 2.1987 |
2.4168 |
3.0584 |
4.5661 |
4.7082 |
H7 |
2.4457 |
2.6711 |
1.0841 |
3.9751 |
2.0773 |
2.1987 |
| 4.5661 |
4.7082 |
2.4168 |
3.0584 |
H8 |
3.7225 |
2.0881 |
4.7814 |
1.0805 |
6.0684 |
2.4168 |
4.5661 |
| 1.8326 |
6.8260 |
6.5680 |
H9 |
2.9271 |
2.1008 |
4.4955 |
1.0812 |
5.6226 |
3.0584 |
4.7082 |
1.8326 |
| 6.5680 |
5.8278 |
H10 |
3.7225 |
4.7814 |
2.0881 |
6.0684 |
1.0805 |
4.5661 |
2.4168 |
6.8260 |
6.5680 |
| 1.8326 |
H11 |
2.9271 |
4.4955 |
2.1008 |
5.6226 |
1.0812 |
4.7082 |
3.0584 |
6.5680 |
5.8278 |
1.8326 |
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Maximum atom distance is 6.8260Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C2 |
C4 |
123.727 |
|
S1 |
C3 |
C5 |
123.727 |
C2 |
S1 |
C3 |
100.295 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C2 |
H6 |
116.198 |
|
S1 |
C3 |
H7 |
116.198 |
C2 |
C4 |
H8 |
121.422 |
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C2 |
C4 |
H9 |
122.639 |
C3 |
C5 |
H10 |
121.422 |
|
C3 |
C5 |
H11 |
122.639 |
C4 |
C2 |
H6 |
120.075 |
|
C5 |
C3 |
H7 |
120.075 |
H8 |
C4 |
H9 |
115.939 |
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H10 |
C5 |
H11 |
115.939 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.