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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
B3LYPultrafine/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.2577 |
0.4310 |
0.0000 |
|
0.1367 |
0.2185 |
0.4310 |
O2 |
-1.0930 |
1.1090 |
0.0000 |
|
-0.5799 |
-0.9265 |
1.1090 |
C3 |
0.2577 |
-0.8011 |
1.3636 |
|
1.2926 |
-0.5050 |
-0.8011 |
C4 |
0.2577 |
-0.8011 |
-1.3636 |
|
-1.0191 |
0.9419 |
-0.8011 |
H5 |
1.1773 |
-1.3937 |
1.3317 |
|
1.7535 |
0.2914 |
-1.3937 |
H6 |
1.1773 |
-1.3937 |
-1.3317 |
|
-0.5042 |
1.7045 |
-1.3937 |
H7 |
0.2108 |
-0.2407 |
2.3004 |
|
2.0618 |
-1.0417 |
-0.2407 |
H8 |
0.2108 |
-0.2407 |
-2.3004 |
|
-1.8381 |
1.3991 |
-0.2407 |
H9 |
-0.6244 |
-1.4425 |
1.2767 |
|
0.7510 |
-1.2066 |
-1.4425 |
H10 |
-0.6244 |
-1.4425 |
-1.2767 |
|
-1.4135 |
0.1481 |
-1.4425 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
S1 |
| 1.5114 |
1.8378 |
1.8378 |
2.4389 |
2.4389 |
2.3969 |
2.3969 |
2.4327 |
2.4327 |
O2 |
1.5114 |
| 2.7078 |
2.7078 |
3.6320 |
3.6320 |
2.9687 |
2.9687 |
2.8913 |
2.8913 |
C3 |
1.8378 |
2.7078 |
| 2.7271 |
1.0944 |
2.9088 |
1.0927 |
3.7068 |
1.0941 |
2.8567 |
C4 |
1.8378 |
2.7078 |
2.7271 |
| 2.9088 |
1.0944 |
3.7068 |
1.0927 |
2.8567 |
1.0941 |
H5 |
2.4389 |
3.6320 |
1.0944 |
2.9088 |
| 2.6634 |
1.7894 |
3.9313 |
1.8032 |
3.1706 |
H6 |
2.4389 |
3.6320 |
2.9088 |
1.0944 |
2.6634 |
| 3.9313 |
1.7894 |
3.1706 |
1.8032 |
H7 |
2.3969 |
2.9687 |
1.0927 |
3.7068 |
1.7894 |
3.9313 |
| 4.6007 |
1.7860 |
3.8649 |
H8 |
2.3969 |
2.9687 |
3.7068 |
1.0927 |
3.9313 |
1.7894 |
4.6007 |
| 3.8649 |
1.7860 |
H9 |
2.4327 |
2.8913 |
1.0941 |
2.8567 |
1.8032 |
3.1706 |
1.7860 |
3.8649 |
| 2.5535 |
H10 |
2.4327 |
2.8913 |
2.8567 |
1.0941 |
3.1706 |
1.8032 |
3.8649 |
1.7860 |
2.5535 |
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Maximum atom distance is 4.6007Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
S1 |
C3 |
107.503 |
|
O2 |
S1 |
C4 |
107.503 |
C3 |
S1 |
C4 |
95.799 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C3 |
H5 |
109.962 |
|
S1 |
C3 |
H7 |
106.992 |
S1 |
C3 |
H9 |
109.521 |
|
S1 |
C4 |
H6 |
109.962 |
S1 |
C4 |
H8 |
106.992 |
|
S1 |
C4 |
H10 |
109.521 |
H5 |
C3 |
H7 |
109.799 |
|
H5 |
C3 |
H9 |
110.963 |
H6 |
C4 |
H8 |
109.799 |
|
H6 |
C4 |
H10 |
110.963 |
H7 |
C3 |
H9 |
109.518 |
|
H8 |
C4 |
H10 |
109.518 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.