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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
B2PLYP/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 |
0.1891 |
|
0.1891 |
0.0000 |
0.0000 |
O2 |
-1.2817 |
0.0000 |
0.9178 |
|
0.9178 |
-1.2817 |
0.0000 |
O3 |
1.2817 |
0.0000 |
0.9178 |
|
0.9178 |
1.2817 |
0.0000 |
C4 |
0.0000 |
1.4157 |
-0.9196 |
|
-0.9196 |
0.0000 |
1.4157 |
C5 |
0.0000 |
-1.4157 |
-0.9196 |
|
-0.9196 |
0.0000 |
-1.4157 |
H6 |
0.0000 |
2.2957 |
-0.2776 |
|
-0.2776 |
0.0000 |
2.2957 |
H7 |
0.0000 |
-2.2957 |
-0.2776 |
|
-0.2776 |
0.0000 |
-2.2957 |
H8 |
0.9013 |
1.3956 |
-1.5300 |
|
-1.5300 |
0.9013 |
1.3956 |
H9 |
-0.9013 |
1.3956 |
-1.5300 |
|
-1.5300 |
-0.9013 |
1.3956 |
H10 |
-0.9013 |
-1.3956 |
-1.5300 |
|
-1.5300 |
-0.9013 |
-1.3956 |
H11 |
0.9013 |
-1.3956 |
-1.5300 |
|
-1.5300 |
0.9013 |
-1.3956 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
S1 |
| 1.4743 |
1.4743 |
1.7982 |
1.7982 |
2.3427 |
2.3427 |
2.3907 |
2.3907 |
2.3907 |
2.3907 |
O2 |
1.4743 |
| 2.5633 |
2.6501 |
2.6501 |
2.8882 |
2.8882 |
3.5643 |
2.8432 |
2.8432 |
3.5643 |
O3 |
1.4743 |
2.5633 |
| 2.6501 |
2.6501 |
2.8882 |
2.8882 |
2.8432 |
3.5643 |
3.5643 |
2.8432 |
C4 |
1.7982 |
2.6501 |
2.6501 |
| 2.8314 |
1.0893 |
3.7665 |
1.0888 |
1.0888 |
3.0147 |
3.0147 |
C5 |
1.7982 |
2.6501 |
2.6501 |
2.8314 |
| 3.7665 |
1.0893 |
3.0147 |
3.0147 |
1.0888 |
1.0888 |
H6 |
2.3427 |
2.8882 |
2.8882 |
1.0893 |
3.7665 |
| 4.5914 |
1.7864 |
1.7864 |
4.0008 |
4.0008 |
H7 |
2.3427 |
2.8882 |
2.8882 |
3.7665 |
1.0893 |
4.5914 |
| 4.0008 |
4.0008 |
1.7864 |
1.7864 |
H8 |
2.3907 |
3.5643 |
2.8432 |
1.0888 |
3.0147 |
1.7864 |
4.0008 |
| 1.8027 |
3.3227 |
2.7911 |
H9 |
2.3907 |
2.8432 |
3.5643 |
1.0888 |
3.0147 |
1.7864 |
4.0008 |
1.8027 |
| 2.7911 |
3.3227 |
H10 |
2.3907 |
2.8432 |
3.5643 |
3.0147 |
1.0888 |
4.0008 |
1.7864 |
3.3227 |
2.7911 |
| 1.8027 |
H11 |
2.3907 |
3.5643 |
2.8432 |
3.0147 |
1.0888 |
4.0008 |
1.7864 |
2.7911 |
3.3227 |
1.8027 |
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Maximum atom distance is 4.5914Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
S1 |
O3 |
120.760 |
|
O2 |
S1 |
C4 |
107.742 |
O2 |
S1 |
C5 |
107.742 |
|
O3 |
S1 |
C4 |
107.742 |
O3 |
S1 |
C5 |
107.742 |
|
C4 |
S1 |
C5 |
103.867 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C4 |
H6 |
105.822 |
|
S1 |
C4 |
H8 |
109.335 |
S1 |
C4 |
H9 |
109.335 |
|
S1 |
C5 |
H7 |
105.822 |
S1 |
C5 |
H10 |
109.335 |
|
S1 |
C5 |
H11 |
109.335 |
H6 |
C4 |
H8 |
110.204 |
|
H6 |
C4 |
H9 |
110.204 |
H7 |
C5 |
H10 |
110.204 |
|
H7 |
C5 |
H11 |
110.204 |
H8 |
C4 |
H9 |
111.761 |
|
H10 |
C5 |
H11 |
111.761 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.