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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 C2H6O2S (Dimethyl sulfone)
1A1 C2V
1910171554
InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3 INChIKey=HHVIBTZHLRERCL-UHFFFAOYSA-N
TPSSh/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.1956 |
|
0.1956 |
0.0000 |
0.0000 |
| O2 |
-1.2606 |
0.0000 |
0.9122 |
|
0.9122 |
-1.2606 |
0.0000 |
| O3 |
1.2606 |
0.0000 |
0.9122 |
|
0.9122 |
1.2606 |
0.0000 |
| C4 |
0.0000 |
1.4092 |
-0.9201 |
|
-0.9201 |
0.0000 |
1.4092 |
| C5 |
0.0000 |
-1.4092 |
-0.9201 |
|
-0.9201 |
0.0000 |
-1.4092 |
| H6 |
0.0000 |
2.2915 |
-0.2771 |
|
-0.2771 |
0.0000 |
2.2915 |
| H7 |
0.0000 |
-2.2915 |
-0.2771 |
|
-0.2771 |
0.0000 |
-2.2915 |
| H8 |
0.9026 |
1.3898 |
-1.5327 |
|
-1.5327 |
0.9026 |
1.3898 |
| H9 |
-0.9026 |
1.3898 |
-1.5327 |
|
-1.5327 |
-0.9026 |
1.3898 |
| H10 |
-0.9026 |
-1.3898 |
-1.5327 |
|
-1.5327 |
-0.9026 |
-1.3898 |
| H11 |
0.9026 |
-1.3898 |
-1.5327 |
|
-1.5327 |
0.9026 |
-1.3898 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.4501 |
1.4501 |
1.7974 |
1.7974 |
2.3398 |
2.3398 |
2.3944 |
2.3944 |
2.3944 |
2.3944 |
| O2 |
1.4501 |
| 2.5213 |
2.6329 |
2.6329 |
2.8731 |
2.8731 |
3.5480 |
2.8350 |
2.8350 |
3.5480 |
| O3 |
1.4501 |
2.5213 |
| 2.6329 |
2.6329 |
2.8731 |
2.8731 |
2.8350 |
3.5480 |
3.5480 |
2.8350 |
| C4 |
1.7974 |
2.6329 |
2.6329 |
| 2.8185 |
1.0917 |
3.7562 |
1.0910 |
1.0910 |
3.0041 |
3.0041 |
| C5 |
1.7974 |
2.6329 |
2.6329 |
2.8185 |
| 3.7562 |
1.0917 |
3.0041 |
3.0041 |
1.0910 |
1.0910 |
| H6 |
2.3398 |
2.8731 |
2.8731 |
1.0917 |
3.7562 |
| 4.5830 |
1.7900 |
1.7900 |
3.9929 |
3.9929 |
| H7 |
2.3398 |
2.8731 |
2.8731 |
3.7562 |
1.0917 |
4.5830 |
| 3.9929 |
3.9929 |
1.7900 |
1.7900 |
| H8 |
2.3944 |
3.5480 |
2.8350 |
1.0910 |
3.0041 |
1.7900 |
3.9929 |
| 1.8051 |
3.3144 |
2.7797 |
| H9 |
2.3944 |
2.8350 |
3.5480 |
1.0910 |
3.0041 |
1.7900 |
3.9929 |
1.8051 |
| 2.7797 |
3.3144 |
| H10 |
2.3944 |
2.8350 |
3.5480 |
3.0041 |
1.0910 |
3.9929 |
1.7900 |
3.3144 |
2.7797 |
| 1.8051 |
| H11 |
2.3944 |
3.5480 |
2.8350 |
3.0041 |
1.0910 |
3.9929 |
1.7900 |
2.7797 |
3.3144 |
1.8051 |
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Maximum atom distance is 4.5830Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
120.770 |
|
O2 |
S1 |
C4 |
107.863 |
|
O2 |
S1 |
C5 |
107.863 |
|
O3 |
S1 |
C4 |
107.863 |
|
O3 |
S1 |
C5 |
107.863 |
|
C4 |
S1 |
C5 |
103.262 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H6 |
105.548 |
|
S1 |
C4 |
H8 |
109.548 |
|
S1 |
C4 |
H9 |
109.548 |
|
S1 |
C5 |
H7 |
105.548 |
|
S1 |
C5 |
H10 |
109.548 |
|
S1 |
C5 |
H11 |
109.548 |
|
H6 |
C4 |
H8 |
110.187 |
|
H6 |
C4 |
H9 |
110.187 |
|
H7 |
C5 |
H10 |
110.187 |
|
H7 |
C5 |
H11 |
110.187 |
|
H8 |
C4 |
H9 |
111.640 |
|
H10 |
C5 |
H11 |
111.640 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.