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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
B1B95/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.2525 |
0.4295 |
0.0000 |
|
0.2412 |
0.0000 |
0.4359 |
| O2 |
-1.0717 |
1.1374 |
0.0000 |
|
1.5245 |
0.0000 |
-0.3435 |
| C3 |
0.2525 |
-0.8088 |
1.3280 |
|
-0.8247 |
1.3280 |
-0.1944 |
| C4 |
0.2525 |
-0.8088 |
-1.3280 |
|
-0.8247 |
-1.3280 |
-0.1944 |
| H5 |
1.1670 |
-1.4040 |
1.2808 |
|
-1.8025 |
1.2808 |
0.2898 |
| H6 |
1.1670 |
-1.4040 |
-1.2808 |
|
-1.8025 |
-1.2808 |
0.2898 |
| H7 |
0.2124 |
-0.2775 |
2.2803 |
|
-0.3470 |
2.2803 |
0.0415 |
| H8 |
0.2124 |
-0.2775 |
-2.2803 |
|
-0.3470 |
-2.2803 |
0.0415 |
| H9 |
-0.6271 |
-1.4510 |
1.2408 |
|
-0.9297 |
1.2408 |
-1.2783 |
| H10 |
-0.6271 |
-1.4510 |
-1.2408 |
|
-0.9297 |
-1.2408 |
-1.2783 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.5015 |
1.8158 |
1.8158 |
2.4163 |
2.4163 |
2.3878 |
2.3878 |
2.4185 |
2.4185 |
| O2 |
1.5015 |
| 2.7027 |
2.7027 |
3.6209 |
3.6209 |
2.9750 |
2.9750 |
2.9046 |
2.9046 |
| C3 |
1.8158 |
2.7027 |
| 2.6561 |
1.0922 |
2.8278 |
1.0912 |
3.6475 |
1.0925 |
2.7901 |
| C4 |
1.8158 |
2.7027 |
2.6561 |
| 2.8278 |
1.0922 |
3.6475 |
1.0912 |
2.7901 |
1.0925 |
| H5 |
2.4163 |
3.6209 |
1.0922 |
2.8278 |
| 2.5616 |
1.7831 |
3.8551 |
1.7951 |
3.0950 |
| H6 |
2.4163 |
3.6209 |
2.8278 |
1.0922 |
2.5616 |
| 3.8551 |
1.7831 |
3.0950 |
1.7951 |
| H7 |
2.3878 |
2.9750 |
1.0912 |
3.6475 |
1.7831 |
3.8551 |
| 4.5607 |
1.7783 |
3.8053 |
| H8 |
2.3878 |
2.9750 |
3.6475 |
1.0912 |
3.8551 |
1.7831 |
4.5607 |
| 3.8053 |
1.7783 |
| H9 |
2.4185 |
2.9046 |
1.0925 |
2.7901 |
1.7951 |
3.0950 |
1.7783 |
3.8053 |
| 2.4816 |
| H10 |
2.4185 |
2.9046 |
2.7901 |
1.0925 |
3.0950 |
1.7951 |
3.8053 |
1.7783 |
2.4816 |
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Maximum atom distance is 4.5607Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
C3 |
108.754 |
|
O2 |
S1 |
C4 |
108.754 |
|
C3 |
S1 |
C4 |
94.005 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H5 |
109.879 |
|
S1 |
C3 |
H7 |
107.833 |
|
S1 |
C3 |
H9 |
110.027 |
|
S1 |
C4 |
H6 |
109.879 |
|
S1 |
C4 |
H8 |
107.833 |
|
S1 |
C4 |
H10 |
110.027 |
|
H5 |
C3 |
H7 |
109.503 |
|
H5 |
C3 |
H9 |
110.506 |
|
H6 |
C4 |
H8 |
109.503 |
|
H6 |
C4 |
H10 |
110.506 |
|
H7 |
C3 |
H9 |
109.042 |
|
H8 |
C4 |
H10 |
109.042 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.