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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
M06-2X/cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.1889 |
|
0.0000 |
0.1889 |
0.0000 |
| O2 |
-1.2824 |
0.0000 |
0.9141 |
|
0.0000 |
0.9141 |
-1.2824 |
| O3 |
1.2824 |
0.0000 |
0.9141 |
|
0.0000 |
0.9141 |
1.2824 |
| C4 |
0.0000 |
1.4082 |
-0.9183 |
|
1.4082 |
-0.9183 |
0.0000 |
| C5 |
0.0000 |
-1.4082 |
-0.9183 |
|
-1.4082 |
-0.9183 |
0.0000 |
| H6 |
0.0000 |
2.2856 |
-0.2596 |
|
2.2856 |
-0.2596 |
0.0000 |
| H7 |
0.0000 |
-2.2856 |
-0.2596 |
|
-2.2856 |
-0.2596 |
0.0000 |
| H8 |
0.9111 |
1.3869 |
-1.5271 |
|
1.3869 |
-1.5271 |
0.9111 |
| H9 |
-0.9111 |
1.3869 |
-1.5271 |
|
1.3869 |
-1.5271 |
-0.9111 |
| H10 |
-0.9111 |
-1.3869 |
-1.5271 |
|
-1.3869 |
-1.5271 |
-0.9111 |
| H11 |
0.9111 |
-1.3869 |
-1.5271 |
|
-1.3869 |
-1.5271 |
0.9111 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.4732 |
1.4732 |
1.7914 |
1.7914 |
2.3292 |
2.3292 |
2.3870 |
2.3870 |
2.3870 |
2.3870 |
| O2 |
1.4732 |
| 2.5647 |
2.6430 |
2.6430 |
2.8716 |
2.8716 |
3.5628 |
2.8321 |
2.8321 |
3.5628 |
| O3 |
1.4732 |
2.5647 |
| 2.6430 |
2.6430 |
2.8716 |
2.8716 |
2.8321 |
3.5628 |
3.5628 |
2.8321 |
| C4 |
1.7914 |
2.6430 |
2.6430 |
| 2.8165 |
1.0972 |
3.7521 |
1.0959 |
1.0959 |
3.0022 |
3.0022 |
| C5 |
1.7914 |
2.6430 |
2.6430 |
2.8165 |
| 3.7521 |
1.0972 |
3.0022 |
3.0022 |
1.0959 |
1.0959 |
| H6 |
2.3292 |
2.8716 |
2.8716 |
1.0972 |
3.7521 |
| 4.5713 |
1.8012 |
1.8012 |
3.9905 |
3.9905 |
| H7 |
2.3292 |
2.8716 |
2.8716 |
3.7521 |
1.0972 |
4.5713 |
| 3.9905 |
3.9905 |
1.8012 |
1.8012 |
| H8 |
2.3870 |
3.5628 |
2.8321 |
1.0959 |
3.0022 |
1.8012 |
3.9905 |
| 1.8221 |
3.3187 |
2.7738 |
| H9 |
2.3870 |
2.8321 |
3.5628 |
1.0959 |
3.0022 |
1.8012 |
3.9905 |
1.8221 |
| 2.7738 |
3.3187 |
| H10 |
2.3870 |
2.8321 |
3.5628 |
3.0022 |
1.0959 |
3.9905 |
1.8012 |
3.3187 |
2.7738 |
| 1.8221 |
| H11 |
2.3870 |
3.5628 |
2.8321 |
3.0022 |
1.0959 |
3.9905 |
1.8012 |
2.7738 |
3.3187 |
1.8221 |
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Maximum atom distance is 4.5713Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
121.019 |
|
O2 |
S1 |
C4 |
107.714 |
|
O2 |
S1 |
C5 |
107.714 |
|
O3 |
S1 |
C4 |
107.714 |
|
O3 |
S1 |
C5 |
107.714 |
|
C4 |
S1 |
C5 |
103.649 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H6 |
104.924 |
|
S1 |
C4 |
H8 |
109.148 |
|
S1 |
C4 |
H9 |
109.148 |
|
S1 |
C5 |
H7 |
104.924 |
|
S1 |
C5 |
H10 |
109.148 |
|
S1 |
C5 |
H11 |
109.148 |
|
H6 |
C4 |
H8 |
110.432 |
|
H6 |
C4 |
H9 |
110.432 |
|
H7 |
C5 |
H10 |
110.432 |
|
H7 |
C5 |
H11 |
110.432 |
|
H8 |
C4 |
H9 |
112.466 |
|
H10 |
C5 |
H11 |
112.466 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.