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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
B3LYP/SDD
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.5898 |
|
0.5898 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.4421 |
-0.6404 |
|
-0.6404 |
0.0000 |
1.4421 |
| C3 |
0.0000 |
-1.4421 |
-0.6404 |
|
-0.6404 |
0.0000 |
-1.4421 |
| C4 |
0.0000 |
2.7744 |
0.1220 |
|
0.1220 |
0.0000 |
2.7744 |
| C5 |
0.0000 |
-2.7744 |
0.1220 |
|
0.1220 |
0.0000 |
-2.7744 |
| H6 |
0.8918 |
1.3485 |
-1.2709 |
|
-1.2709 |
0.8918 |
1.3485 |
| H7 |
-0.8918 |
1.3485 |
-1.2709 |
|
-1.2709 |
-0.8918 |
1.3485 |
| H8 |
0.8918 |
-1.3485 |
-1.2709 |
|
-1.2709 |
0.8918 |
-1.3485 |
| H9 |
-0.8918 |
-1.3485 |
-1.2709 |
|
-1.2709 |
-0.8918 |
-1.3485 |
| H10 |
0.0000 |
3.6156 |
-0.5845 |
|
-0.5845 |
0.0000 |
3.6156 |
| H11 |
0.0000 |
-3.6156 |
-0.5845 |
|
-0.5845 |
0.0000 |
-3.6156 |
| H12 |
-0.8882 |
2.8652 |
0.7591 |
|
0.7591 |
-0.8882 |
2.8652 |
| H13 |
0.8882 |
2.8652 |
0.7591 |
|
0.7591 |
0.8882 |
2.8652 |
| H14 |
0.8882 |
-2.8652 |
0.7591 |
|
0.7591 |
0.8882 |
-2.8652 |
| H15 |
-0.8882 |
-2.8652 |
0.7591 |
|
0.7591 |
-0.8882 |
-2.8652 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| S1 |
| 1.8955 |
1.8955 |
2.8136 |
2.8136 |
2.4649 |
2.4649 |
2.4649 |
2.4649 |
3.8015 |
3.8015 |
3.0045 |
3.0045 |
3.0045 |
3.0045 |
| C2 |
1.8955 |
| 2.8841 |
1.5351 |
4.2849 |
1.0961 |
1.0961 |
2.9966 |
2.9966 |
2.1742 |
5.0580 |
2.1847 |
2.1847 |
4.6152 |
4.6152 |
| C3 |
1.8955 |
2.8841 |
| 4.2849 |
1.5351 |
2.9966 |
2.9966 |
1.0961 |
1.0961 |
5.0580 |
2.1742 |
4.6152 |
4.6152 |
2.1847 |
2.1847 |
| C4 |
2.8136 |
1.5351 |
4.2849 |
| 5.5488 |
2.1837 |
2.1837 |
4.4422 |
4.4422 |
1.0985 |
6.4289 |
1.0969 |
1.0969 |
5.7445 |
5.7445 |
| C5 |
2.8136 |
4.2849 |
1.5351 |
5.5488 |
| 4.4422 |
4.4422 |
2.1837 |
2.1837 |
6.4289 |
1.0985 |
5.7445 |
5.7445 |
1.0969 |
1.0969 |
| H6 |
2.4649 |
1.0961 |
2.9966 |
2.1837 |
4.4422 |
| 1.7835 |
2.6969 |
3.2333 |
2.5310 |
5.0900 |
3.0967 |
2.5340 |
4.6771 |
5.0044 |
| H7 |
2.4649 |
1.0961 |
2.9966 |
2.1837 |
4.4422 |
1.7835 |
| 3.2333 |
2.6969 |
2.5310 |
5.0900 |
2.5340 |
3.0967 |
5.0044 |
4.6771 |
| H8 |
2.4649 |
2.9966 |
1.0961 |
4.4422 |
2.1837 |
2.6969 |
3.2333 |
| 1.7835 |
5.0900 |
2.5310 |
5.0044 |
4.6771 |
2.5340 |
3.0967 |
| H9 |
2.4649 |
2.9966 |
1.0961 |
4.4422 |
2.1837 |
3.2333 |
2.6969 |
1.7835 |
| 5.0900 |
2.5310 |
4.6771 |
5.0044 |
3.0967 |
2.5340 |
| H10 |
3.8015 |
2.1742 |
5.0580 |
1.0985 |
6.4289 |
2.5310 |
2.5310 |
5.0900 |
5.0900 |
| 7.2312 |
1.7769 |
1.7769 |
6.6779 |
6.6779 |
| H11 |
3.8015 |
5.0580 |
2.1742 |
6.4289 |
1.0985 |
5.0900 |
5.0900 |
2.5310 |
2.5310 |
7.2312 |
| 6.6779 |
6.6779 |
1.7769 |
1.7769 |
| H12 |
3.0045 |
2.1847 |
4.6152 |
1.0969 |
5.7445 |
3.0967 |
2.5340 |
5.0044 |
4.6771 |
1.7769 |
6.6779 |
| 1.7765 |
5.9994 |
5.7303 |
| H13 |
3.0045 |
2.1847 |
4.6152 |
1.0969 |
5.7445 |
2.5340 |
3.0967 |
4.6771 |
5.0044 |
1.7769 |
6.6779 |
1.7765 |
| 5.7303 |
5.9994 |
| H14 |
3.0045 |
4.6152 |
2.1847 |
5.7445 |
1.0969 |
4.6771 |
5.0044 |
2.5340 |
3.0967 |
6.6779 |
1.7769 |
5.9994 |
5.7303 |
| 1.7765 |
| H15 |
3.0045 |
4.6152 |
2.1847 |
5.7445 |
1.0969 |
5.0044 |
4.6771 |
3.0967 |
2.5340 |
6.6779 |
1.7769 |
5.7303 |
5.9994 |
1.7765 |
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Maximum atom distance is 7.2312Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C4 |
109.755 |
|
S1 |
C3 |
C5 |
109.755 |
|
C2 |
S1 |
C3 |
99.068 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H6 |
107.958 |
|
S1 |
C2 |
H7 |
107.958 |
|
S1 |
C3 |
H8 |
107.958 |
|
S1 |
C3 |
H9 |
107.958 |
|
C2 |
C4 |
H10 |
110.192 |
|
C2 |
C4 |
H12 |
111.118 |
|
C2 |
C4 |
H13 |
111.118 |
|
C3 |
C5 |
H11 |
110.192 |
|
C3 |
C5 |
H14 |
111.118 |
|
C3 |
C5 |
H15 |
111.118 |
|
C4 |
C2 |
H6 |
111.088 |
|
C4 |
C2 |
H7 |
111.088 |
|
C5 |
C3 |
H8 |
111.088 |
|
C5 |
C3 |
H9 |
111.088 |
|
H6 |
C2 |
H7 |
108.888 |
|
H8 |
C3 |
H9 |
108.888 |
|
H10 |
C4 |
H12 |
108.073 |
|
H10 |
C4 |
H13 |
108.073 |
|
H11 |
C5 |
H14 |
108.073 |
|
H11 |
C5 |
H15 |
108.073 |
|
H12 |
C4 |
H13 |
108.153 |
|
H14 |
C5 |
H15 |
108.153 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.