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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
B3PW91/6-311+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 |
0.1873 |
|
0.0000 |
0.0000 |
0.1873 |
| O2 |
-1.2474 |
0.0000 |
0.9054 |
|
0.0000 |
-1.2474 |
0.9054 |
| O3 |
1.2474 |
0.0000 |
0.9054 |
|
0.0000 |
1.2474 |
0.9054 |
| C4 |
0.0000 |
1.4005 |
-0.9075 |
|
1.4005 |
0.0000 |
-0.9075 |
| C5 |
0.0000 |
-1.4005 |
-0.9075 |
|
-1.4005 |
0.0000 |
-0.9075 |
| H6 |
0.0000 |
2.2768 |
-0.2611 |
|
2.2768 |
0.0000 |
-0.2611 |
| H7 |
0.0000 |
-2.2768 |
-0.2611 |
|
-2.2768 |
0.0000 |
-0.2611 |
| H8 |
0.9004 |
1.3870 |
-1.5178 |
|
1.3870 |
0.9004 |
-1.5178 |
| H9 |
-0.9004 |
1.3870 |
-1.5178 |
|
1.3870 |
-0.9004 |
-1.5178 |
| H10 |
-0.9004 |
-1.3870 |
-1.5178 |
|
-1.3870 |
-0.9004 |
-1.5178 |
| H11 |
0.9004 |
-1.3870 |
-1.5178 |
|
-1.3870 |
0.9004 |
-1.5178 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.4393 |
1.4393 |
1.7777 |
1.7777 |
2.3206 |
2.3206 |
2.3753 |
2.3753 |
2.3753 |
2.3753 |
| O2 |
1.4393 |
| 2.4947 |
2.6084 |
2.6084 |
2.8461 |
2.8461 |
3.5226 |
2.8135 |
2.8135 |
3.5226 |
| O3 |
1.4393 |
2.4947 |
| 2.6084 |
2.6084 |
2.8461 |
2.8461 |
2.8135 |
3.5226 |
3.5226 |
2.8135 |
| C4 |
1.7777 |
2.6084 |
2.6084 |
| 2.8011 |
1.0889 |
3.7338 |
1.0879 |
1.0879 |
2.9922 |
2.9922 |
| C5 |
1.7777 |
2.6084 |
2.6084 |
2.8011 |
| 3.7338 |
1.0889 |
2.9922 |
2.9922 |
1.0879 |
1.0879 |
| H6 |
2.3206 |
2.8461 |
2.8461 |
1.0889 |
3.7338 |
| 4.5537 |
1.7839 |
1.7839 |
3.9767 |
3.9767 |
| H7 |
2.3206 |
2.8461 |
2.8461 |
3.7338 |
1.0889 |
4.5537 |
| 3.9767 |
3.9767 |
1.7839 |
1.7839 |
| H8 |
2.3753 |
3.5226 |
2.8135 |
1.0879 |
2.9922 |
1.7839 |
3.9767 |
| 1.8009 |
3.3072 |
2.7739 |
| H9 |
2.3753 |
2.8135 |
3.5226 |
1.0879 |
2.9922 |
1.7839 |
3.9767 |
1.8009 |
| 2.7739 |
3.3072 |
| H10 |
2.3753 |
2.8135 |
3.5226 |
2.9922 |
1.0879 |
3.9767 |
1.7839 |
3.3072 |
2.7739 |
| 1.8009 |
| H11 |
2.3753 |
3.5226 |
2.8135 |
2.9922 |
1.0879 |
3.9767 |
1.7839 |
2.7739 |
3.3072 |
1.8009 |
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Maximum atom distance is 4.5537Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
120.145 |
|
O2 |
S1 |
C4 |
107.894 |
|
O2 |
S1 |
C5 |
107.894 |
|
O3 |
S1 |
C4 |
107.894 |
|
O3 |
S1 |
C5 |
107.894 |
|
C4 |
S1 |
C5 |
103.971 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H6 |
105.571 |
|
S1 |
C4 |
H8 |
109.615 |
|
S1 |
C4 |
H9 |
109.615 |
|
S1 |
C5 |
H7 |
105.571 |
|
S1 |
C5 |
H10 |
109.615 |
|
S1 |
C5 |
H11 |
109.615 |
|
H6 |
C4 |
H8 |
110.066 |
|
H6 |
C4 |
H9 |
110.066 |
|
H7 |
C5 |
H10 |
110.066 |
|
H7 |
C5 |
H11 |
110.066 |
|
H8 |
C4 |
H9 |
111.723 |
|
H10 |
C5 |
H11 |
111.723 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.