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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
wB97X-D/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.2644 |
0.4327 |
0.0000 |
|
0.0000 |
0.2165 |
0.4585 |
| O2 |
-1.1156 |
1.0629 |
0.0000 |
|
0.0000 |
1.5009 |
-0.3489 |
| C3 |
0.2644 |
-0.7842 |
1.3579 |
|
1.3579 |
-0.8005 |
-0.2096 |
| C4 |
0.2644 |
-0.7842 |
-1.3579 |
|
-1.3579 |
-0.8005 |
-0.2096 |
| H5 |
1.1843 |
-1.3861 |
1.3385 |
|
1.3385 |
-1.8088 |
0.2288 |
| H6 |
1.1843 |
-1.3861 |
-1.3385 |
|
-1.3385 |
-1.8088 |
0.2288 |
| H7 |
0.2086 |
-0.2091 |
2.2915 |
|
2.2915 |
-0.2893 |
0.0595 |
| H8 |
0.2086 |
-0.2091 |
-2.2915 |
|
-2.2915 |
-0.2893 |
0.0595 |
| H9 |
-0.6318 |
-1.4129 |
1.2563 |
|
1.2563 |
-0.8340 |
-1.3038 |
| H10 |
-0.6318 |
-1.4129 |
-1.2563 |
|
-1.2563 |
-0.8340 |
-1.3038 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.5171 |
1.8234 |
1.8234 |
2.4384 |
2.4384 |
2.3804 |
2.3804 |
2.4058 |
2.4058 |
| O2 |
1.5171 |
| 2.6758 |
2.6758 |
3.6164 |
3.6164 |
2.9364 |
2.9364 |
2.8182 |
2.8182 |
| C3 |
1.8234 |
2.6758 |
| 2.7159 |
1.0995 |
2.9119 |
1.0979 |
3.6949 |
1.0994 |
2.8342 |
| C4 |
1.8234 |
2.6758 |
2.7159 |
| 2.9119 |
1.0995 |
3.6949 |
1.0979 |
2.8342 |
1.0994 |
| H5 |
2.4384 |
3.6164 |
1.0995 |
2.9119 |
| 2.6770 |
1.8015 |
3.9388 |
1.8181 |
3.1673 |
| H6 |
2.4384 |
3.6164 |
2.9119 |
1.0995 |
2.6770 |
| 3.9388 |
1.8015 |
3.1673 |
1.8181 |
| H7 |
2.3804 |
2.9364 |
1.0979 |
3.6949 |
1.8015 |
3.9388 |
| 4.5830 |
1.7964 |
3.8396 |
| H8 |
2.3804 |
2.9364 |
3.6949 |
1.0979 |
3.9388 |
1.8015 |
4.5830 |
| 3.8396 |
1.7964 |
| H9 |
2.4058 |
2.8182 |
1.0994 |
2.8342 |
1.8181 |
3.1673 |
1.7964 |
3.8396 |
| 2.5126 |
| H10 |
2.4058 |
2.8182 |
2.8342 |
1.0994 |
3.1673 |
1.8181 |
3.8396 |
1.7964 |
2.5126 |
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Maximum atom distance is 4.5830Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
C3 |
106.094 |
|
O2 |
S1 |
C4 |
106.094 |
|
C3 |
S1 |
C4 |
96.272 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H5 |
110.622 |
|
S1 |
C3 |
H7 |
106.485 |
|
S1 |
C3 |
H9 |
108.231 |
|
S1 |
C4 |
H6 |
110.622 |
|
S1 |
C4 |
H8 |
106.485 |
|
S1 |
C4 |
H10 |
108.231 |
|
H5 |
C3 |
H7 |
110.139 |
|
H5 |
C3 |
H9 |
111.542 |
|
H6 |
C4 |
H8 |
110.139 |
|
H6 |
C4 |
H10 |
111.542 |
|
H7 |
C3 |
H9 |
109.676 |
|
H8 |
C4 |
H10 |
109.676 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.