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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/CEP-31G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.3083 |
0.4583 |
0.0000 |
|
0.2439 |
0.3879 |
0.3083 |
O2 |
-1.3017 |
1.0527 |
0.0000 |
|
0.5603 |
0.8912 |
-1.3017 |
C3 |
0.3083 |
-0.8069 |
1.4464 |
|
0.7951 |
-1.4529 |
0.3083 |
C4 |
0.3083 |
-0.8069 |
-1.4464 |
|
-1.6540 |
0.0868 |
0.3083 |
H5 |
1.2611 |
-1.3589 |
1.4570 |
|
0.5102 |
-1.9260 |
1.2611 |
H6 |
1.2611 |
-1.3589 |
-1.4570 |
|
-1.9568 |
-0.3750 |
1.2611 |
H7 |
0.1876 |
-0.2075 |
2.3583 |
|
1.8861 |
-1.4309 |
0.1876 |
H8 |
0.1876 |
-0.2075 |
-2.3583 |
|
-2.1070 |
1.0796 |
0.1876 |
H9 |
-0.5576 |
-1.4693 |
1.3040 |
|
0.3219 |
-1.9379 |
-0.5576 |
H10 |
-0.5576 |
-1.4693 |
-1.3040 |
|
-1.8860 |
-0.5498 |
-0.5576 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
S1 |
| 1.7162 |
1.9216 |
1.9216 |
2.5166 |
2.5166 |
2.4535 |
2.4535 |
2.4830 |
2.4830 |
O2 |
1.7162 |
| 2.8535 |
2.8535 |
3.8088 |
3.8088 |
3.0607 |
3.0607 |
2.9351 |
2.9351 |
C3 |
1.9216 |
2.8535 |
| 2.8928 |
1.1013 |
3.1053 |
1.0979 |
3.8536 |
1.0994 |
2.9586 |
C4 |
1.9216 |
2.8535 |
2.8928 |
| 3.1053 |
1.1013 |
3.8536 |
1.0979 |
2.9586 |
1.0994 |
H5 |
2.5166 |
3.8088 |
1.1013 |
3.1053 |
| 2.9141 |
1.8140 |
4.1274 |
1.8284 |
3.3080 |
H6 |
2.5166 |
3.8088 |
3.1053 |
1.1013 |
2.9141 |
| 4.1274 |
1.8140 |
3.3080 |
1.8284 |
H7 |
2.4535 |
3.0607 |
1.0979 |
3.8536 |
1.8140 |
4.1274 |
| 4.7167 |
1.8053 |
3.9446 |
H8 |
2.4535 |
3.0607 |
3.8536 |
1.0979 |
4.1274 |
1.8140 |
4.7167 |
| 3.9446 |
1.8053 |
H9 |
2.4830 |
2.9351 |
1.0994 |
2.9586 |
1.8284 |
3.3080 |
1.8053 |
3.9446 |
| 2.6080 |
H10 |
2.4830 |
2.9351 |
2.9586 |
1.0994 |
3.3080 |
1.8284 |
3.9446 |
1.8053 |
2.6080 |
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Maximum atom distance is 4.7167Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
S1 |
C3 |
103.183 |
|
O2 |
S1 |
C4 |
103.183 |
C3 |
S1 |
C4 |
97.650 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C3 |
H5 |
109.712 |
|
S1 |
C3 |
H7 |
105.412 |
S1 |
C3 |
H9 |
107.407 |
|
S1 |
C4 |
H6 |
109.712 |
S1 |
C4 |
H8 |
105.412 |
|
S1 |
C4 |
H10 |
107.407 |
H5 |
C3 |
H7 |
111.144 |
|
H5 |
C3 |
H9 |
112.371 |
H6 |
C4 |
H8 |
111.144 |
|
H6 |
C4 |
H10 |
112.371 |
H7 |
C3 |
H9 |
110.489 |
|
H8 |
C4 |
H10 |
110.489 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.