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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
HSEh1PBE/daug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.2582 |
0.4245 |
0.0000 |
|
0.2300 |
0.3567 |
0.2582 |
O2 |
-1.0949 |
1.0645 |
0.0000 |
|
0.5769 |
0.8946 |
-1.0949 |
C3 |
0.2582 |
-0.7780 |
1.3496 |
|
0.7127 |
-1.3852 |
0.2582 |
C4 |
0.2582 |
-0.7780 |
-1.3496 |
|
-1.5558 |
0.0775 |
0.2582 |
H5 |
1.1781 |
-1.3623 |
1.3224 |
|
0.3732 |
-1.8615 |
1.1781 |
H6 |
1.1781 |
-1.3623 |
-1.3224 |
|
-1.8496 |
-0.4283 |
1.1781 |
H7 |
0.2065 |
-0.2082 |
2.2753 |
|
1.7994 |
-1.4080 |
0.2065 |
H8 |
0.2065 |
-0.2082 |
-2.2753 |
|
-2.0251 |
1.0580 |
0.2065 |
H9 |
-0.6204 |
-1.4156 |
1.2525 |
|
0.2856 |
-1.8684 |
-0.6204 |
H10 |
-0.6204 |
-1.4156 |
-1.2525 |
|
-1.8198 |
-0.5109 |
-0.6204 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
S1 |
| 1.4969 |
1.8075 |
1.8075 |
2.4057 |
2.4057 |
2.3622 |
2.3622 |
2.3930 |
2.3930 |
O2 |
1.4969 |
| 2.6546 |
2.6546 |
3.5784 |
3.5784 |
2.9138 |
2.9138 |
2.8186 |
2.8186 |
C3 |
1.8075 |
2.6546 |
| 2.6992 |
1.0901 |
2.8857 |
1.0882 |
3.6698 |
1.0899 |
2.8195 |
C4 |
1.8075 |
2.6546 |
2.6992 |
| 2.8857 |
1.0901 |
3.6698 |
1.0882 |
2.8195 |
1.0899 |
H5 |
2.4057 |
3.5784 |
1.0901 |
2.8857 |
| 2.6448 |
1.7844 |
3.9012 |
1.8006 |
3.1413 |
H6 |
2.4057 |
3.5784 |
2.8857 |
1.0901 |
2.6448 |
| 3.9012 |
1.7844 |
3.1413 |
1.8006 |
H7 |
2.3622 |
2.9138 |
1.0882 |
3.6698 |
1.7844 |
3.9012 |
| 4.5506 |
1.7854 |
3.8193 |
H8 |
2.3622 |
2.9138 |
3.6698 |
1.0882 |
3.9012 |
1.7844 |
4.5506 |
| 3.8193 |
1.7854 |
H9 |
2.3930 |
2.8186 |
1.0899 |
2.8195 |
1.8006 |
3.1413 |
1.7854 |
3.8193 |
| 2.5051 |
H10 |
2.3930 |
2.8186 |
2.8195 |
1.0899 |
3.1413 |
1.8006 |
3.8193 |
1.7854 |
2.5051 |
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Maximum atom distance is 4.5506Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
S1 |
C3 |
106.525 |
|
O2 |
S1 |
C4 |
106.525 |
C3 |
S1 |
C4 |
96.600 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C3 |
H5 |
109.754 |
|
S1 |
C3 |
H7 |
106.670 |
S1 |
C3 |
H9 |
108.825 |
|
S1 |
C4 |
H6 |
109.754 |
S1 |
C4 |
H8 |
106.670 |
|
S1 |
C4 |
H10 |
108.825 |
H5 |
C3 |
H7 |
109.997 |
|
H5 |
C3 |
H9 |
111.374 |
H6 |
C4 |
H8 |
109.997 |
|
H6 |
C4 |
H10 |
111.374 |
H7 |
C3 |
H9 |
110.100 |
|
H8 |
C4 |
H10 |
110.100 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.