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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
CISD/6-311+G(3df,2p)
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0000 |
0.0000 |
0.1856 |
|
0.0000 |
0.0000 |
0.1856 |
O2 |
-1.2288 |
0.0000 |
0.8958 |
|
0.0000 |
-1.2288 |
0.8958 |
O3 |
1.2288 |
0.0000 |
0.8958 |
|
0.0000 |
1.2288 |
0.8958 |
C4 |
0.0000 |
1.3815 |
-0.8968 |
|
1.3815 |
0.0000 |
-0.8968 |
C5 |
0.0000 |
-1.3815 |
-0.8968 |
|
-1.3815 |
0.0000 |
-0.8968 |
H6 |
0.0000 |
2.2566 |
-0.2635 |
|
2.2566 |
0.0000 |
-0.2635 |
H7 |
0.0000 |
-2.2566 |
-0.2635 |
|
-2.2566 |
0.0000 |
-0.2635 |
H8 |
0.8922 |
1.3651 |
-1.5034 |
|
1.3651 |
0.8922 |
-1.5034 |
H9 |
-0.8922 |
1.3651 |
-1.5034 |
|
1.3651 |
-0.8922 |
-1.5034 |
H10 |
-0.8922 |
-1.3651 |
-1.5034 |
|
-1.3651 |
-0.8922 |
-1.5034 |
H11 |
0.8922 |
-1.3651 |
-1.5034 |
|
-1.3651 |
0.8922 |
-1.5034 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
S1 |
| 1.4192 |
1.4192 |
1.7551 |
1.7551 |
2.3009 |
2.3009 |
2.3478 |
2.3478 |
2.3478 |
2.3478 |
O2 |
1.4192 |
| 2.4575 |
2.5752 |
2.5752 |
2.8189 |
2.8189 |
3.4811 |
2.7808 |
2.7808 |
3.4811 |
O3 |
1.4192 |
2.4575 |
| 2.5752 |
2.5752 |
2.8189 |
2.8189 |
2.7808 |
3.4811 |
3.4811 |
2.7808 |
C4 |
1.7551 |
2.5752 |
2.5752 |
| 2.7631 |
1.0802 |
3.6929 |
1.0790 |
1.0790 |
2.9509 |
2.9509 |
C5 |
1.7551 |
2.5752 |
2.5752 |
2.7631 |
| 3.6929 |
1.0802 |
2.9509 |
2.9509 |
1.0790 |
1.0790 |
H6 |
2.3009 |
2.8189 |
2.8189 |
1.0802 |
3.6929 |
| 4.5132 |
1.7687 |
1.7687 |
3.9307 |
3.9307 |
H7 |
2.3009 |
2.8189 |
2.8189 |
3.6929 |
1.0802 |
4.5132 |
| 3.9307 |
3.9307 |
1.7687 |
1.7687 |
H8 |
2.3478 |
3.4811 |
2.7808 |
1.0790 |
2.9509 |
1.7687 |
3.9307 |
| 1.7844 |
3.2616 |
2.7302 |
H9 |
2.3478 |
2.7808 |
3.4811 |
1.0790 |
2.9509 |
1.7687 |
3.9307 |
1.7844 |
| 2.7302 |
3.2616 |
H10 |
2.3478 |
2.7808 |
3.4811 |
2.9509 |
1.0790 |
3.9307 |
1.7687 |
3.2616 |
2.7302 |
| 1.7844 |
H11 |
2.3478 |
3.4811 |
2.7808 |
2.9509 |
1.0790 |
3.9307 |
1.7687 |
2.7302 |
3.2616 |
1.7844 |
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Maximum atom distance is 4.5132Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
S1 |
O3 |
119.952 |
|
O2 |
S1 |
C4 |
107.975 |
O2 |
S1 |
C5 |
107.975 |
|
O3 |
S1 |
C4 |
107.975 |
O3 |
S1 |
C5 |
107.975 |
|
C4 |
S1 |
C5 |
103.841 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C4 |
H6 |
106.025 |
|
S1 |
C4 |
H8 |
109.555 |
S1 |
C4 |
H9 |
109.555 |
|
S1 |
C5 |
H7 |
106.025 |
S1 |
C5 |
H10 |
109.555 |
|
S1 |
C5 |
H11 |
109.555 |
H6 |
C4 |
H8 |
109.995 |
|
H6 |
C4 |
H9 |
109.995 |
H7 |
C5 |
H10 |
109.995 |
|
H7 |
C5 |
H11 |
109.995 |
H8 |
C4 |
H9 |
111.562 |
|
H10 |
C5 |
H11 |
111.562 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.