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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/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.2653 |
0.4319 |
0.0000 |
|
0.0000 |
0.2142 |
0.4594 |
O2 |
-1.1190 |
1.0630 |
0.0000 |
|
0.0000 |
1.5037 |
-0.3479 |
C3 |
0.2653 |
-0.7839 |
1.3569 |
|
1.3569 |
-0.8003 |
-0.2106 |
C4 |
0.2653 |
-0.7839 |
-1.3569 |
|
-1.3569 |
-0.8003 |
-0.2106 |
H5 |
1.1871 |
-1.3836 |
1.3423 |
|
1.3423 |
-1.8088 |
0.2280 |
H6 |
1.1871 |
-1.3836 |
-1.3423 |
|
-1.3423 |
-1.8088 |
0.2280 |
H7 |
0.2047 |
-0.2064 |
2.2890 |
|
2.2890 |
-0.2851 |
0.0571 |
H8 |
0.2047 |
-0.2064 |
-2.2890 |
|
-2.2890 |
-0.2851 |
0.0571 |
H9 |
-0.6301 |
-1.4138 |
1.2529 |
|
1.2529 |
-0.8325 |
-1.3049 |
H10 |
-0.6301 |
-1.4138 |
-1.2529 |
|
-1.2529 |
-0.8325 |
-1.3049 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
S1 |
| 1.5214 |
1.8219 |
1.8219 |
2.4387 |
2.4387 |
2.3771 |
2.3771 |
2.4038 |
2.4038 |
O2 |
1.5214 |
| 2.6774 |
2.6774 |
3.6202 |
3.6202 |
2.9331 |
2.9331 |
2.8184 |
2.8184 |
C3 |
1.8219 |
2.6774 |
| 2.7137 |
1.0998 |
2.9146 |
1.0982 |
3.6918 |
1.0997 |
2.8301 |
C4 |
1.8219 |
2.6774 |
2.7137 |
| 2.9146 |
1.0998 |
3.6918 |
1.0982 |
2.8301 |
1.0997 |
H5 |
2.4387 |
3.6202 |
1.0998 |
2.9146 |
| 2.6846 |
1.8020 |
3.9417 |
1.8196 |
3.1683 |
H6 |
2.4387 |
3.6202 |
2.9146 |
1.0998 |
2.6846 |
| 3.9417 |
1.8020 |
3.1683 |
1.8196 |
H7 |
2.3771 |
2.9331 |
1.0982 |
3.6918 |
1.8020 |
3.9417 |
| 4.5780 |
1.7967 |
3.8340 |
H8 |
2.3771 |
2.9331 |
3.6918 |
1.0982 |
3.9417 |
1.8020 |
4.5780 |
| 3.8340 |
1.7967 |
H9 |
2.4038 |
2.8184 |
1.0997 |
2.8301 |
1.8196 |
3.1683 |
1.7967 |
3.8340 |
| 2.5058 |
H10 |
2.4038 |
2.8184 |
2.8301 |
1.0997 |
3.1683 |
1.8196 |
3.8340 |
1.7967 |
2.5058 |
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Maximum atom distance is 4.5780Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
S1 |
C3 |
106.071 |
|
O2 |
S1 |
C4 |
106.071 |
C3 |
S1 |
C4 |
96.279 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C3 |
H5 |
110.732 |
|
S1 |
C3 |
H7 |
106.334 |
S1 |
C3 |
H9 |
108.171 |
|
S1 |
C4 |
H6 |
110.732 |
S1 |
C4 |
H8 |
106.334 |
|
S1 |
C4 |
H10 |
108.171 |
H5 |
C3 |
H7 |
110.134 |
|
H5 |
C3 |
H9 |
111.642 |
H6 |
C4 |
H8 |
110.134 |
|
H6 |
C4 |
H10 |
111.642 |
H7 |
C3 |
H9 |
109.669 |
|
H8 |
C4 |
H10 |
109.669 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.