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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 C2H6O2S (Dimethyl sulfone)
1A1 C2V
1910171554
InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3 INChIKey=HHVIBTZHLRERCL-UHFFFAOYSA-N
QCISD/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 |
0.1938 |
|
0.1938 |
0.0000 |
0.0000 |
| O2 |
-1.2900 |
0.0000 |
0.9183 |
|
0.9183 |
-1.2900 |
0.0000 |
| O3 |
1.2900 |
0.0000 |
0.9183 |
|
0.9183 |
1.2900 |
0.0000 |
| C4 |
0.0000 |
1.4094 |
-0.9238 |
|
-0.9238 |
0.0000 |
1.4094 |
| C5 |
0.0000 |
-1.4094 |
-0.9238 |
|
-0.9238 |
0.0000 |
-1.4094 |
| H6 |
0.0000 |
2.2995 |
-0.2743 |
|
-0.2743 |
0.0000 |
2.2995 |
| H7 |
0.0000 |
-2.2995 |
-0.2743 |
|
-0.2743 |
0.0000 |
-2.2995 |
| H8 |
0.9125 |
1.3879 |
-1.5399 |
|
-1.5399 |
0.9125 |
1.3879 |
| H9 |
-0.9125 |
1.3879 |
-1.5399 |
|
-1.5399 |
-0.9125 |
1.3879 |
| H10 |
-0.9125 |
-1.3879 |
-1.5399 |
|
-1.5399 |
-0.9125 |
-1.3879 |
| H11 |
0.9125 |
-1.3879 |
-1.5399 |
|
-1.5399 |
0.9125 |
-1.3879 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.4795 |
1.4795 |
1.7987 |
1.7987 |
2.3467 |
2.3467 |
2.4009 |
2.4009 |
2.4009 |
2.4009 |
| O2 |
1.4795 |
| 2.5801 |
2.6540 |
2.6540 |
2.8938 |
2.8938 |
3.5805 |
2.8480 |
2.8480 |
3.5805 |
| O3 |
1.4795 |
2.5801 |
| 2.6540 |
2.6540 |
2.8938 |
2.8938 |
2.8480 |
3.5805 |
3.5805 |
2.8480 |
| C4 |
1.7987 |
2.6540 |
2.6540 |
| 2.8188 |
1.1019 |
3.7653 |
1.1012 |
1.1012 |
3.0062 |
3.0062 |
| C5 |
1.7987 |
2.6540 |
2.6540 |
2.8188 |
| 3.7653 |
1.1019 |
3.0062 |
3.0062 |
1.1012 |
1.1012 |
| H6 |
2.3467 |
2.8938 |
2.8938 |
1.1019 |
3.7653 |
| 4.5990 |
1.8070 |
1.8070 |
4.0039 |
4.0039 |
| H7 |
2.3467 |
2.8938 |
2.8938 |
3.7653 |
1.1019 |
4.5990 |
| 4.0039 |
4.0039 |
1.8070 |
1.8070 |
| H8 |
2.4009 |
3.5805 |
2.8480 |
1.1012 |
3.0062 |
1.8070 |
4.0039 |
| 1.8249 |
3.3220 |
2.7758 |
| H9 |
2.4009 |
2.8480 |
3.5805 |
1.1012 |
3.0062 |
1.8070 |
4.0039 |
1.8249 |
| 2.7758 |
3.3220 |
| H10 |
2.4009 |
2.8480 |
3.5805 |
3.0062 |
1.1012 |
4.0039 |
1.8070 |
3.3220 |
2.7758 |
| 1.8249 |
| H11 |
2.4009 |
3.5805 |
2.8480 |
3.0062 |
1.1012 |
4.0039 |
1.8070 |
2.7758 |
3.3220 |
1.8249 |
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Maximum atom distance is 4.5990Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
121.365 |
|
O2 |
S1 |
C4 |
107.712 |
|
O2 |
S1 |
C5 |
107.712 |
|
O3 |
S1 |
C4 |
107.712 |
|
O3 |
S1 |
C5 |
107.712 |
|
C4 |
S1 |
C5 |
103.174 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H6 |
105.472 |
|
S1 |
C4 |
H8 |
109.411 |
|
S1 |
C4 |
H9 |
109.411 |
|
S1 |
C5 |
H7 |
105.472 |
|
S1 |
C5 |
H10 |
109.411 |
|
S1 |
C5 |
H11 |
109.411 |
|
H6 |
C4 |
H8 |
110.213 |
|
H6 |
C4 |
H9 |
110.213 |
|
H7 |
C5 |
H10 |
110.213 |
|
H7 |
C5 |
H11 |
110.213 |
|
H8 |
C4 |
H9 |
111.913 |
|
H10 |
C5 |
H11 |
111.913 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.