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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
B2PLYP/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 |
0.1890 |
|
0.0000 |
0.0000 |
0.1890 |
| O2 |
-1.2516 |
0.0000 |
0.9074 |
|
0.0000 |
-1.2516 |
0.9074 |
| O3 |
1.2516 |
0.0000 |
0.9074 |
|
0.0000 |
1.2516 |
0.9074 |
| C4 |
0.0000 |
1.3996 |
-0.9103 |
|
1.3996 |
0.0000 |
-0.9103 |
| C5 |
0.0000 |
-1.3996 |
-0.9103 |
|
-1.3996 |
0.0000 |
-0.9103 |
| H6 |
0.0000 |
2.2773 |
-0.2694 |
|
2.2773 |
0.0000 |
-0.2694 |
| H7 |
0.0000 |
-2.2773 |
-0.2694 |
|
-2.2773 |
0.0000 |
-0.2694 |
| H8 |
0.8988 |
1.3808 |
-1.5196 |
|
1.3808 |
0.8988 |
-1.5196 |
| H9 |
-0.8988 |
1.3808 |
-1.5196 |
|
1.3808 |
-0.8988 |
-1.5196 |
| H10 |
-0.8988 |
-1.3808 |
-1.5196 |
|
-1.3808 |
-0.8988 |
-1.5196 |
| H11 |
0.8988 |
-1.3808 |
-1.5196 |
|
-1.3808 |
0.8988 |
-1.5196 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.4431 |
1.4431 |
1.7797 |
1.7797 |
2.3230 |
2.3230 |
2.3735 |
2.3735 |
2.3735 |
2.3735 |
| O2 |
1.4431 |
| 2.5033 |
2.6133 |
2.6133 |
2.8526 |
2.8526 |
3.5243 |
2.8145 |
2.8145 |
3.5243 |
| O3 |
1.4431 |
2.5033 |
| 2.6133 |
2.6133 |
2.8526 |
2.8526 |
2.8145 |
3.5243 |
3.5243 |
2.8145 |
| C4 |
1.7797 |
2.6133 |
2.6133 |
| 2.7991 |
1.0868 |
3.7323 |
1.0860 |
1.0860 |
2.9849 |
2.9849 |
| C5 |
1.7797 |
2.6133 |
2.6133 |
2.7991 |
| 3.7323 |
1.0868 |
2.9849 |
2.9849 |
1.0860 |
1.0860 |
| H6 |
2.3230 |
2.8526 |
2.8526 |
1.0868 |
3.7323 |
| 4.5547 |
1.7817 |
1.7817 |
3.9690 |
3.9690 |
| H7 |
2.3230 |
2.8526 |
2.8526 |
3.7323 |
1.0868 |
4.5547 |
| 3.9690 |
3.9690 |
1.7817 |
1.7817 |
| H8 |
2.3735 |
3.5243 |
2.8145 |
1.0860 |
2.9849 |
1.7817 |
3.9690 |
| 1.7976 |
3.2951 |
2.7616 |
| H9 |
2.3735 |
2.8145 |
3.5243 |
1.0860 |
2.9849 |
1.7817 |
3.9690 |
1.7976 |
| 2.7616 |
3.2951 |
| H10 |
2.3735 |
2.8145 |
3.5243 |
2.9849 |
1.0860 |
3.9690 |
1.7817 |
3.2951 |
2.7616 |
| 1.7976 |
| H11 |
2.3735 |
3.5243 |
2.8145 |
2.9849 |
1.0860 |
3.9690 |
1.7817 |
2.7616 |
3.2951 |
1.7976 |
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Maximum atom distance is 4.5547Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
120.293 |
|
O2 |
S1 |
C4 |
107.908 |
|
O2 |
S1 |
C5 |
107.908 |
|
O3 |
S1 |
C4 |
107.908 |
|
O3 |
S1 |
C5 |
107.908 |
|
C4 |
S1 |
C5 |
103.703 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H6 |
105.716 |
|
S1 |
C4 |
H8 |
109.448 |
|
S1 |
C4 |
H9 |
109.448 |
|
S1 |
C5 |
H7 |
105.716 |
|
S1 |
C5 |
H10 |
109.448 |
|
S1 |
C5 |
H11 |
109.448 |
|
H6 |
C4 |
H8 |
110.169 |
|
H6 |
C4 |
H9 |
110.169 |
|
H7 |
C5 |
H10 |
110.169 |
|
H7 |
C5 |
H11 |
110.169 |
|
H8 |
C4 |
H9 |
111.709 |
|
H10 |
C5 |
H11 |
111.709 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.