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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
PBEPBE/cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.1973 |
|
0.1973 |
0.0000 |
0.0000 |
| O2 |
-1.3075 |
0.0000 |
0.9296 |
|
0.9296 |
-1.3075 |
0.0000 |
| O3 |
1.3075 |
0.0000 |
0.9296 |
|
0.9296 |
1.3075 |
0.0000 |
| C4 |
0.0000 |
1.4285 |
-0.9380 |
|
-0.9380 |
0.0000 |
1.4285 |
| C5 |
0.0000 |
-1.4285 |
-0.9380 |
|
-0.9380 |
0.0000 |
-1.4285 |
| H6 |
0.0000 |
2.3158 |
-0.2779 |
|
-0.2779 |
0.0000 |
2.3158 |
| H7 |
0.0000 |
-2.3158 |
-0.2779 |
|
-0.2779 |
0.0000 |
-2.3158 |
| H8 |
0.9173 |
1.4077 |
-1.5546 |
|
-1.5546 |
0.9173 |
1.4077 |
| H9 |
-0.9173 |
1.4077 |
-1.5546 |
|
-1.5546 |
-0.9173 |
1.4077 |
| H10 |
-0.9173 |
-1.4077 |
-1.5546 |
|
-1.5546 |
-0.9173 |
-1.4077 |
| H11 |
0.9173 |
-1.4077 |
-1.5546 |
|
-1.5546 |
0.9173 |
-1.4077 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.4986 |
1.4986 |
1.8247 |
1.8247 |
2.3641 |
2.3641 |
2.4274 |
2.4274 |
2.4274 |
2.4274 |
| O2 |
1.4986 |
| 2.6150 |
2.6903 |
2.6903 |
2.9207 |
2.9207 |
3.6197 |
2.8818 |
2.8818 |
3.6197 |
| O3 |
1.4986 |
2.6150 |
| 2.6903 |
2.6903 |
2.9207 |
2.9207 |
2.8818 |
3.6197 |
3.6197 |
2.8818 |
| C4 |
1.8247 |
2.6903 |
2.6903 |
| 2.8570 |
1.1059 |
3.8020 |
1.1054 |
1.1054 |
3.0439 |
3.0439 |
| C5 |
1.8247 |
2.6903 |
2.6903 |
2.8570 |
| 3.8020 |
1.1059 |
3.0439 |
3.0439 |
1.1054 |
1.1054 |
| H6 |
2.3641 |
2.9207 |
2.9207 |
1.1059 |
3.8020 |
| 4.6316 |
1.8155 |
1.8155 |
4.0418 |
4.0418 |
| H7 |
2.3641 |
2.9207 |
2.9207 |
3.8020 |
1.1059 |
4.6316 |
| 4.0418 |
4.0418 |
1.8155 |
1.8155 |
| H8 |
2.4274 |
3.6197 |
2.8818 |
1.1054 |
3.0439 |
1.8155 |
4.0418 |
| 1.8345 |
3.3603 |
2.8154 |
| H9 |
2.4274 |
2.8818 |
3.6197 |
1.1054 |
3.0439 |
1.8155 |
4.0418 |
1.8345 |
| 2.8154 |
3.3603 |
| H10 |
2.4274 |
2.8818 |
3.6197 |
3.0439 |
1.1054 |
4.0418 |
1.8155 |
3.3603 |
2.8154 |
| 1.8345 |
| H11 |
2.4274 |
3.6197 |
2.8818 |
3.0439 |
1.1054 |
4.0418 |
1.8155 |
2.8154 |
3.3603 |
1.8345 |
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Maximum atom distance is 4.6316Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
121.498 |
|
O2 |
S1 |
C4 |
107.699 |
|
O2 |
S1 |
C5 |
107.699 |
|
O3 |
S1 |
C4 |
107.699 |
|
O3 |
S1 |
C5 |
107.699 |
|
C4 |
S1 |
C5 |
103.049 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H6 |
104.878 |
|
S1 |
C4 |
H8 |
109.410 |
|
S1 |
C4 |
H9 |
109.410 |
|
S1 |
C5 |
H7 |
104.878 |
|
S1 |
C5 |
H10 |
109.410 |
|
S1 |
C5 |
H11 |
109.410 |
|
H6 |
C4 |
H8 |
110.366 |
|
H6 |
C4 |
H9 |
110.366 |
|
H7 |
C5 |
H10 |
110.366 |
|
H7 |
C5 |
H11 |
110.366 |
|
H8 |
C4 |
H9 |
112.150 |
|
H10 |
C5 |
H11 |
112.150 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.