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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
B3PW91/cc-pVTZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0000 |
0.0000 |
0.1881 |
|
0.1881 |
0.0000 |
0.0000 |
O2 |
-1.2593 |
0.0000 |
0.9126 |
|
0.9126 |
-1.2593 |
0.0000 |
O3 |
1.2593 |
0.0000 |
0.9126 |
|
0.9126 |
1.2593 |
0.0000 |
C4 |
0.0000 |
1.4089 |
-0.9151 |
|
-0.9151 |
0.0000 |
1.4089 |
C5 |
0.0000 |
-1.4089 |
-0.9151 |
|
-0.9151 |
0.0000 |
-1.4089 |
H6 |
0.0000 |
2.2835 |
-0.2663 |
|
-0.2663 |
0.0000 |
2.2835 |
H7 |
0.0000 |
-2.2835 |
-0.2663 |
|
-0.2663 |
0.0000 |
-2.2835 |
H8 |
0.9013 |
1.3926 |
-1.5242 |
|
-1.5242 |
0.9013 |
1.3926 |
H9 |
-0.9013 |
1.3926 |
-1.5242 |
|
-1.5242 |
-0.9013 |
1.3926 |
H10 |
-0.9013 |
-1.3926 |
-1.5242 |
|
-1.5242 |
-0.9013 |
-1.3926 |
H11 |
0.9013 |
-1.3926 |
-1.5242 |
|
-1.5242 |
0.9013 |
-1.3926 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
S1 |
| 1.4529 |
1.4529 |
1.7895 |
1.7895 |
2.3283 |
2.3283 |
2.3841 |
2.3841 |
2.3841 |
2.3841 |
O2 |
1.4529 |
| 2.5187 |
2.6290 |
2.6290 |
2.8618 |
2.8618 |
3.5420 |
2.8294 |
2.8294 |
3.5420 |
O3 |
1.4529 |
2.5187 |
| 2.6290 |
2.6290 |
2.8618 |
2.8618 |
2.8294 |
3.5420 |
3.5420 |
2.8294 |
C4 |
1.7895 |
2.6290 |
2.6290 |
| 2.8179 |
1.0890 |
3.7490 |
1.0879 |
1.0879 |
3.0053 |
3.0053 |
C5 |
1.7895 |
2.6290 |
2.6290 |
2.8179 |
| 3.7490 |
1.0890 |
3.0053 |
3.0053 |
1.0879 |
1.0879 |
H6 |
2.3283 |
2.8618 |
2.8618 |
1.0890 |
3.7490 |
| 4.5670 |
1.7856 |
1.7856 |
3.9886 |
3.9886 |
H7 |
2.3283 |
2.8618 |
2.8618 |
3.7490 |
1.0890 |
4.5670 |
| 3.9886 |
3.9886 |
1.7856 |
1.7856 |
H8 |
2.3841 |
3.5420 |
2.8294 |
1.0879 |
3.0053 |
1.7856 |
3.9886 |
| 1.8027 |
3.3177 |
2.7853 |
H9 |
2.3841 |
2.8294 |
3.5420 |
1.0879 |
3.0053 |
1.7856 |
3.9886 |
1.8027 |
| 2.7853 |
3.3177 |
H10 |
2.3841 |
2.8294 |
3.5420 |
3.0053 |
1.0879 |
3.9886 |
1.7856 |
3.3177 |
2.7853 |
| 1.8027 |
H11 |
2.3841 |
3.5420 |
2.8294 |
3.0053 |
1.0879 |
3.9886 |
1.7856 |
2.7853 |
3.3177 |
1.8027 |
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Maximum atom distance is 4.5670Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
S1 |
O3 |
120.177 |
|
O2 |
S1 |
C4 |
107.905 |
O2 |
S1 |
C5 |
107.905 |
|
O3 |
S1 |
C4 |
107.905 |
O3 |
S1 |
C5 |
107.905 |
|
C4 |
S1 |
C5 |
103.876 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C4 |
H6 |
105.366 |
|
S1 |
C4 |
H8 |
109.471 |
S1 |
C4 |
H9 |
109.471 |
|
S1 |
C5 |
H7 |
105.366 |
S1 |
C5 |
H10 |
109.471 |
|
S1 |
C5 |
H11 |
109.471 |
H6 |
C4 |
H8 |
110.217 |
|
H6 |
C4 |
H9 |
110.217 |
H7 |
C5 |
H10 |
110.217 |
|
H7 |
C5 |
H11 |
110.217 |
H8 |
C4 |
H9 |
111.888 |
|
H10 |
C5 |
H11 |
111.888 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.