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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 CH3SOCH3 (Dimethyl sulfoxide)
1A' CS
1910171554
InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 INChIKey=IAZDPXIOMUYVGZ-UHFFFAOYSA-N
B3LYP/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.2834 |
0.4875 |
0.0000 |
|
0.2550 |
0.4155 |
0.2834 |
| O2 |
-1.2057 |
1.1358 |
0.0000 |
|
0.5941 |
0.9681 |
-1.2057 |
| C3 |
0.2834 |
-0.8585 |
1.4059 |
|
0.7493 |
-1.4670 |
0.2834 |
| C4 |
0.2834 |
-0.8585 |
-1.4059 |
|
-1.6473 |
0.0037 |
0.2834 |
| H5 |
1.1712 |
-1.4957 |
1.2918 |
|
0.3187 |
-1.9505 |
1.1712 |
| H6 |
1.1712 |
-1.4957 |
-1.2918 |
|
-1.8833 |
-0.5992 |
1.1712 |
| H7 |
0.3180 |
-0.3358 |
2.3716 |
|
1.8457 |
-1.5267 |
0.3180 |
| H8 |
0.3180 |
-0.3358 |
-2.3716 |
|
-2.1970 |
0.9542 |
0.3180 |
| H9 |
-0.6335 |
-1.4609 |
1.3413 |
|
0.3791 |
-1.9466 |
-0.6335 |
| H10 |
-0.6335 |
-1.4609 |
-1.3413 |
|
-1.9073 |
-0.5436 |
-0.6335 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.6241 |
1.9463 |
1.9463 |
2.5278 |
2.5278 |
2.5107 |
2.5107 |
2.5369 |
2.5369 |
| O2 |
1.6241 |
| 2.8585 |
2.8585 |
3.7741 |
3.7741 |
3.1800 |
3.1800 |
2.9781 |
2.9781 |
| C3 |
1.9463 |
2.8585 |
| 2.8118 |
1.0988 |
2.9106 |
1.0986 |
3.8137 |
1.0990 |
2.9581 |
| C4 |
1.9463 |
2.8585 |
2.8118 |
| 2.9106 |
1.0988 |
3.8137 |
1.0986 |
2.9581 |
1.0990 |
| H5 |
2.5278 |
3.7741 |
1.0988 |
2.9106 |
| 2.5835 |
1.7999 |
3.9362 |
1.8057 |
3.1924 |
| H6 |
2.5278 |
3.7741 |
2.9106 |
1.0988 |
2.5835 |
| 3.9362 |
1.7999 |
3.1924 |
1.8057 |
| H7 |
2.5107 |
3.1800 |
1.0986 |
3.8137 |
1.7999 |
3.9362 |
| 4.7433 |
1.7980 |
3.9946 |
| H8 |
2.5107 |
3.1800 |
3.8137 |
1.0986 |
3.9362 |
1.7999 |
4.7433 |
| 3.9946 |
1.7980 |
| H9 |
2.5369 |
2.9781 |
1.0990 |
2.9581 |
1.8057 |
3.1924 |
1.7980 |
3.9946 |
| 2.6826 |
| H10 |
2.5369 |
2.9781 |
2.9581 |
1.0990 |
3.1924 |
1.8057 |
3.9946 |
1.7980 |
2.6826 |
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Maximum atom distance is 4.7433Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
C3 |
106.026 |
|
O2 |
S1 |
C4 |
106.026 |
|
C3 |
S1 |
C4 |
92.496 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H5 |
109.029 |
|
S1 |
C3 |
H7 |
107.819 |
|
S1 |
C3 |
H9 |
109.669 |
|
S1 |
C4 |
H6 |
109.029 |
|
S1 |
C4 |
H8 |
107.819 |
|
S1 |
C4 |
H10 |
109.669 |
|
H5 |
C3 |
H7 |
109.985 |
|
H5 |
C3 |
H9 |
110.493 |
|
H6 |
C4 |
H8 |
109.985 |
|
H6 |
C4 |
H10 |
110.493 |
|
H7 |
C3 |
H9 |
109.797 |
|
H8 |
C4 |
H10 |
109.797 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.