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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
B1B95/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.2562 |
0.4271 |
0.0000 |
|
0.2282 |
0.3610 |
0.2562 |
O2 |
-1.0859 |
1.0958 |
0.0000 |
|
0.5854 |
0.9264 |
-1.0859 |
C3 |
0.2562 |
-0.7912 |
1.3432 |
|
0.7128 |
-1.3864 |
0.2562 |
C4 |
0.2562 |
-0.7912 |
-1.3432 |
|
-1.5582 |
0.0487 |
0.2562 |
H5 |
1.1732 |
-1.3829 |
1.3136 |
|
0.3717 |
-1.8708 |
1.1732 |
H6 |
1.1732 |
-1.3829 |
-1.3136 |
|
-1.8492 |
-0.4673 |
1.1732 |
H7 |
0.2072 |
-0.2377 |
2.2811 |
|
1.8014 |
-1.4196 |
0.2072 |
H8 |
0.2072 |
-0.2377 |
-2.2811 |
|
-2.0553 |
1.0177 |
0.2072 |
H9 |
-0.6232 |
-1.4321 |
1.2546 |
|
0.2955 |
-1.8809 |
-0.6232 |
H10 |
-0.6232 |
-1.4321 |
-1.2546 |
|
-1.8257 |
-0.5404 |
-0.6232 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
S1 |
| 1.4995 |
1.8134 |
1.8134 |
2.4172 |
2.4172 |
2.3765 |
2.3765 |
2.4092 |
2.4092 |
O2 |
1.4995 |
| 2.6770 |
2.6770 |
3.6019 |
3.6019 |
2.9418 |
2.9418 |
2.8599 |
2.8599 |
C3 |
1.8134 |
2.6770 |
| 2.6864 |
1.0918 |
2.8722 |
1.0902 |
3.6667 |
1.0917 |
2.8165 |
C4 |
1.8134 |
2.6770 |
2.6864 |
| 2.8722 |
1.0918 |
3.6667 |
1.0902 |
2.8165 |
1.0917 |
H5 |
2.4172 |
3.6019 |
1.0918 |
2.8722 |
| 2.6272 |
1.7835 |
3.8944 |
1.7981 |
3.1346 |
H6 |
2.4172 |
3.6019 |
2.8722 |
1.0918 |
2.6272 |
| 3.8944 |
1.7835 |
3.1346 |
1.7981 |
H7 |
2.3765 |
2.9418 |
1.0902 |
3.6667 |
1.7835 |
3.8944 |
| 4.5623 |
1.7804 |
3.8233 |
H8 |
2.3765 |
2.9418 |
3.6667 |
1.0902 |
3.8944 |
1.7835 |
4.5623 |
| 3.8233 |
1.7804 |
H9 |
2.4092 |
2.8599 |
1.0917 |
2.8165 |
1.7981 |
3.1346 |
1.7804 |
3.8233 |
| 2.5093 |
H10 |
2.4092 |
2.8599 |
2.8165 |
1.0917 |
3.1346 |
1.7981 |
3.8233 |
1.7804 |
2.5093 |
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Maximum atom distance is 4.5623Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
S1 |
C3 |
107.435 |
|
O2 |
S1 |
C4 |
107.435 |
C3 |
S1 |
C4 |
95.583 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C3 |
H5 |
110.121 |
|
S1 |
C3 |
H7 |
107.225 |
S1 |
C3 |
H9 |
109.530 |
|
S1 |
C4 |
H6 |
110.121 |
S1 |
C4 |
H8 |
107.225 |
|
S1 |
C4 |
H10 |
109.530 |
H5 |
C3 |
H7 |
109.648 |
|
H5 |
C3 |
H9 |
110.869 |
H6 |
C4 |
H8 |
109.648 |
|
H6 |
C4 |
H10 |
110.869 |
H7 |
C3 |
H9 |
109.373 |
|
H8 |
C4 |
H10 |
109.373 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.