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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
mPW1PW91/6-31+G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.1880 |
|
0.1880 |
0.0000 |
0.0000 |
| O2 |
-1.2716 |
0.0000 |
0.9141 |
|
0.9141 |
-1.2716 |
0.0000 |
| O3 |
1.2716 |
0.0000 |
0.9141 |
|
0.9141 |
1.2716 |
0.0000 |
| C4 |
0.0000 |
1.4100 |
-0.9153 |
|
-0.9153 |
0.0000 |
1.4100 |
| C5 |
0.0000 |
-1.4100 |
-0.9153 |
|
-0.9153 |
0.0000 |
-1.4100 |
| H6 |
0.0000 |
2.2906 |
-0.2719 |
|
-0.2719 |
0.0000 |
2.2906 |
| H7 |
0.0000 |
-2.2906 |
-0.2719 |
|
-0.2719 |
0.0000 |
-2.2906 |
| H8 |
0.9021 |
1.3942 |
-1.5265 |
|
-1.5265 |
0.9021 |
1.3942 |
| H9 |
-0.9021 |
1.3942 |
-1.5265 |
|
-1.5265 |
-0.9021 |
1.3942 |
| H10 |
-0.9021 |
-1.3942 |
-1.5265 |
|
-1.5265 |
-0.9021 |
-1.3942 |
| H11 |
0.9021 |
-1.3942 |
-1.5265 |
|
-1.5265 |
0.9021 |
-1.3942 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.4643 |
1.4643 |
1.7904 |
1.7904 |
2.3363 |
2.3363 |
2.3869 |
2.3869 |
2.3869 |
2.3869 |
| O2 |
1.4643 |
| 2.5431 |
2.6366 |
2.6366 |
2.8758 |
2.8758 |
3.5532 |
2.8349 |
2.8349 |
3.5532 |
| O3 |
1.4643 |
2.5431 |
| 2.6366 |
2.6366 |
2.8758 |
2.8758 |
2.8349 |
3.5532 |
3.5532 |
2.8349 |
| C4 |
1.7904 |
2.6366 |
2.6366 |
| 2.8200 |
1.0906 |
3.7561 |
1.0898 |
1.0898 |
3.0084 |
3.0084 |
| C5 |
1.7904 |
2.6366 |
2.6366 |
2.8200 |
| 3.7561 |
1.0906 |
3.0084 |
3.0084 |
1.0898 |
1.0898 |
| H6 |
2.3363 |
2.8758 |
2.8758 |
1.0906 |
3.7561 |
| 4.5811 |
1.7865 |
1.7865 |
3.9956 |
3.9956 |
| H7 |
2.3363 |
2.8758 |
2.8758 |
3.7561 |
1.0906 |
4.5811 |
| 3.9956 |
3.9956 |
1.7865 |
1.7865 |
| H8 |
2.3869 |
3.5532 |
2.8349 |
1.0898 |
3.0084 |
1.7865 |
3.9956 |
| 1.8042 |
3.3211 |
2.7883 |
| H9 |
2.3869 |
2.8349 |
3.5532 |
1.0898 |
3.0084 |
1.7865 |
3.9956 |
1.8042 |
| 2.7883 |
3.3211 |
| H10 |
2.3869 |
2.8349 |
3.5532 |
3.0084 |
1.0898 |
3.9956 |
1.7865 |
3.3211 |
2.7883 |
| 1.8042 |
| H11 |
2.3869 |
3.5532 |
2.8349 |
3.0084 |
1.0898 |
3.9956 |
1.7865 |
2.7883 |
3.3211 |
1.8042 |
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Maximum atom distance is 4.5811Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
120.544 |
|
O2 |
S1 |
C4 |
107.794 |
|
O2 |
S1 |
C5 |
107.794 |
|
O3 |
S1 |
C4 |
107.794 |
|
O3 |
S1 |
C5 |
107.794 |
|
C4 |
S1 |
C5 |
103.914 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H6 |
105.800 |
|
S1 |
C4 |
H8 |
109.521 |
|
S1 |
C4 |
H9 |
109.521 |
|
S1 |
C5 |
H7 |
105.800 |
|
S1 |
C5 |
H10 |
109.521 |
|
S1 |
C5 |
H11 |
109.521 |
|
H6 |
C4 |
H8 |
110.038 |
|
H6 |
C4 |
H9 |
110.038 |
|
H7 |
C5 |
H10 |
110.038 |
|
H7 |
C5 |
H11 |
110.038 |
|
H8 |
C4 |
H9 |
111.745 |
|
H10 |
C5 |
H11 |
111.745 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.