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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-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.1932 |
|
0.1932 |
0.0000 |
0.0000 |
| O2 |
-1.2767 |
0.0000 |
0.9215 |
|
0.9215 |
-1.2767 |
0.0000 |
| O3 |
1.2767 |
0.0000 |
0.9215 |
|
0.9215 |
1.2767 |
0.0000 |
| C4 |
0.0000 |
1.4202 |
-0.9273 |
|
-0.9273 |
0.0000 |
1.4202 |
| C5 |
0.0000 |
-1.4202 |
-0.9273 |
|
-0.9273 |
0.0000 |
-1.4202 |
| H6 |
0.0000 |
2.3010 |
-0.2743 |
|
-0.2743 |
0.0000 |
2.3010 |
| H7 |
0.0000 |
-2.3010 |
-0.2743 |
|
-0.2743 |
0.0000 |
-2.3010 |
| H8 |
0.9081 |
1.4001 |
-1.5401 |
|
-1.5401 |
0.9081 |
1.4001 |
| H9 |
-0.9081 |
1.4001 |
-1.5401 |
|
-1.5401 |
-0.9081 |
1.4001 |
| H10 |
-0.9081 |
-1.4001 |
-1.5401 |
|
-1.5401 |
-0.9081 |
-1.4001 |
| H11 |
0.9081 |
-1.4001 |
-1.5401 |
|
-1.5401 |
0.9081 |
-1.4001 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.4699 |
1.4699 |
1.8090 |
1.8090 |
2.3481 |
2.3481 |
2.4061 |
2.4061 |
2.4061 |
2.4061 |
| O2 |
1.4699 |
| 2.5535 |
2.6580 |
2.6580 |
2.8905 |
2.8905 |
3.5768 |
2.8558 |
2.8558 |
3.5768 |
| O3 |
1.4699 |
2.5535 |
| 2.6580 |
2.6580 |
2.8905 |
2.8905 |
2.8558 |
3.5768 |
3.5768 |
2.8558 |
| C4 |
1.8090 |
2.6580 |
2.6580 |
| 2.8403 |
1.0965 |
3.7781 |
1.0957 |
1.0957 |
3.0256 |
3.0256 |
| C5 |
1.8090 |
2.6580 |
2.6580 |
2.8403 |
| 3.7781 |
1.0965 |
3.0256 |
3.0256 |
1.0957 |
1.0957 |
| H6 |
2.3481 |
2.8905 |
2.8905 |
1.0965 |
3.7781 |
| 4.6021 |
1.7996 |
1.7996 |
4.0156 |
4.0156 |
| H7 |
2.3481 |
2.8905 |
2.8905 |
3.7781 |
1.0965 |
4.6021 |
| 4.0156 |
4.0156 |
1.7996 |
1.7996 |
| H8 |
2.4061 |
3.5768 |
2.8558 |
1.0957 |
3.0256 |
1.7996 |
4.0156 |
| 1.8162 |
3.3376 |
2.8002 |
| H9 |
2.4061 |
2.8558 |
3.5768 |
1.0957 |
3.0256 |
1.7996 |
4.0156 |
1.8162 |
| 2.8002 |
3.3376 |
| H10 |
2.4061 |
2.8558 |
3.5768 |
3.0256 |
1.0957 |
4.0156 |
1.7996 |
3.3376 |
2.8002 |
| 1.8162 |
| H11 |
2.4061 |
3.5768 |
2.8558 |
3.0256 |
1.0957 |
4.0156 |
1.7996 |
2.8002 |
3.3376 |
1.8162 |
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Maximum atom distance is 4.6021Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
120.594 |
|
O2 |
S1 |
C4 |
107.874 |
|
O2 |
S1 |
C5 |
107.874 |
|
O3 |
S1 |
C4 |
107.874 |
|
O3 |
S1 |
C5 |
107.874 |
|
C4 |
S1 |
C5 |
103.453 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H6 |
105.179 |
|
S1 |
C4 |
H8 |
109.394 |
|
S1 |
C4 |
H9 |
109.394 |
|
S1 |
C5 |
H7 |
105.179 |
|
S1 |
C5 |
H10 |
109.394 |
|
S1 |
C5 |
H11 |
109.394 |
|
H6 |
C4 |
H8 |
110.351 |
|
H6 |
C4 |
H9 |
110.351 |
|
H7 |
C5 |
H10 |
110.351 |
|
H7 |
C5 |
H11 |
110.351 |
|
H8 |
C4 |
H9 |
111.945 |
|
H10 |
C5 |
H11 |
111.945 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.