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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
mPW1PW91/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.1913 |
|
0.1913 |
0.0000 |
0.0000 |
| O2 |
-1.2498 |
0.0000 |
0.9065 |
|
0.9065 |
-1.2498 |
0.0000 |
| O3 |
1.2498 |
0.0000 |
0.9065 |
|
0.9065 |
1.2498 |
0.0000 |
| C4 |
0.0000 |
1.3984 |
-0.9110 |
|
-0.9110 |
0.0000 |
1.3984 |
| C5 |
0.0000 |
-1.3984 |
-0.9110 |
|
-0.9110 |
0.0000 |
-1.3984 |
| H6 |
0.0000 |
2.2802 |
-0.2687 |
|
-0.2687 |
0.0000 |
2.2802 |
| H7 |
0.0000 |
-2.2802 |
-0.2687 |
|
-0.2687 |
0.0000 |
-2.2802 |
| H8 |
0.9012 |
1.3834 |
-1.5238 |
|
-1.5238 |
0.9012 |
1.3834 |
| H9 |
-0.9012 |
1.3834 |
-1.5238 |
|
-1.5238 |
-0.9012 |
1.3834 |
| H10 |
-0.9012 |
-1.3834 |
-1.5238 |
|
-1.5238 |
-0.9012 |
-1.3834 |
| H11 |
0.9012 |
-1.3834 |
-1.5238 |
|
-1.5238 |
0.9012 |
-1.3834 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.4399 |
1.4399 |
1.7806 |
1.7806 |
2.3261 |
2.3261 |
2.3806 |
2.3806 |
2.3806 |
2.3806 |
| O2 |
1.4399 |
| 2.4995 |
2.6117 |
2.6117 |
2.8535 |
2.8535 |
3.5280 |
2.8181 |
2.8181 |
3.5280 |
| O3 |
1.4399 |
2.4995 |
| 2.6117 |
2.6117 |
2.8535 |
2.8535 |
2.8181 |
3.5280 |
3.5280 |
2.8181 |
| C4 |
1.7806 |
2.6117 |
2.6117 |
| 2.7968 |
1.0909 |
3.7343 |
1.0899 |
1.0899 |
2.9877 |
2.9877 |
| C5 |
1.7806 |
2.6117 |
2.6117 |
2.7968 |
| 3.7343 |
1.0909 |
2.9877 |
2.9877 |
1.0899 |
1.0899 |
| H6 |
2.3261 |
2.8535 |
2.8535 |
1.0909 |
3.7343 |
| 4.5604 |
1.7865 |
1.7865 |
3.9761 |
3.9761 |
| H7 |
2.3261 |
2.8535 |
2.8535 |
3.7343 |
1.0909 |
4.5604 |
| 3.9761 |
3.9761 |
1.7865 |
1.7865 |
| H8 |
2.3806 |
3.5280 |
2.8181 |
1.0899 |
2.9877 |
1.7865 |
3.9761 |
| 1.8023 |
3.3020 |
2.7668 |
| H9 |
2.3806 |
2.8181 |
3.5280 |
1.0899 |
2.9877 |
1.7865 |
3.9761 |
1.8023 |
| 2.7668 |
3.3020 |
| H10 |
2.3806 |
2.8181 |
3.5280 |
2.9877 |
1.0899 |
3.9761 |
1.7865 |
3.3020 |
2.7668 |
| 1.8023 |
| H11 |
2.3806 |
3.5280 |
2.8181 |
2.9877 |
1.0899 |
3.9761 |
1.7865 |
2.7668 |
3.3020 |
1.8023 |
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Maximum atom distance is 4.5604Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
120.441 |
|
O2 |
S1 |
C4 |
107.907 |
|
O2 |
S1 |
C5 |
107.907 |
|
O3 |
S1 |
C4 |
107.907 |
|
O3 |
S1 |
C5 |
107.907 |
|
C4 |
S1 |
C5 |
103.505 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H6 |
105.681 |
|
S1 |
C4 |
H8 |
109.709 |
|
S1 |
C4 |
H9 |
109.709 |
|
S1 |
C5 |
H7 |
105.681 |
|
S1 |
C5 |
H10 |
109.709 |
|
S1 |
C5 |
H11 |
109.709 |
|
H6 |
C4 |
H8 |
110.010 |
|
H6 |
C4 |
H9 |
110.010 |
|
H7 |
C5 |
H10 |
110.010 |
|
H7 |
C5 |
H11 |
110.010 |
|
H8 |
C4 |
H9 |
111.552 |
|
H10 |
C5 |
H11 |
111.552 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.