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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
MP2=FULL/aug-cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.2689 |
0.4340 |
0.0000 |
|
0.1450 |
0.2264 |
0.4340 |
O2 |
-1.1382 |
1.0659 |
0.0000 |
|
-0.6137 |
-0.9586 |
1.0659 |
C3 |
0.2689 |
-0.7867 |
1.3527 |
|
1.2842 |
-0.5029 |
-0.7867 |
C4 |
0.2689 |
-0.7867 |
-1.3527 |
|
-0.9943 |
0.9558 |
-0.7867 |
H5 |
1.2005 |
-1.3713 |
1.3210 |
|
1.7598 |
0.2988 |
-1.3713 |
H6 |
1.2005 |
-1.3713 |
-1.3210 |
|
-0.4653 |
1.7233 |
-1.3713 |
H7 |
0.2068 |
-0.2185 |
2.2902 |
|
2.0403 |
-1.0607 |
-0.2185 |
H8 |
0.2068 |
-0.2185 |
-2.2902 |
|
-1.8173 |
1.4089 |
-0.2185 |
H9 |
-0.6184 |
-1.4256 |
1.2356 |
|
0.7072 |
-1.1871 |
-1.4256 |
H10 |
-0.6184 |
-1.4256 |
-1.2356 |
|
-1.3741 |
0.1454 |
-1.4256 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
S1 |
| 1.5424 |
1.8220 |
1.8220 |
2.4233 |
2.4233 |
2.3822 |
2.3822 |
2.4025 |
2.4025 |
O2 |
1.5424 |
| 2.6910 |
2.6910 |
3.6269 |
3.6269 |
2.9502 |
2.9502 |
2.8292 |
2.8292 |
C3 |
1.8220 |
2.6910 |
| 2.7053 |
1.1003 |
2.8911 |
1.0980 |
3.6874 |
1.0996 |
2.8097 |
C4 |
1.8220 |
2.6910 |
2.7053 |
| 2.8911 |
1.1003 |
3.6874 |
1.0980 |
2.8097 |
1.0996 |
H5 |
2.4233 |
3.6269 |
1.1003 |
2.8911 |
| 2.6420 |
1.8044 |
3.9188 |
1.8218 |
3.1381 |
H6 |
2.4233 |
3.6269 |
2.8911 |
1.1003 |
2.6420 |
| 3.9188 |
1.8044 |
3.1381 |
1.8218 |
H7 |
2.3822 |
2.9502 |
1.0980 |
3.6874 |
1.8044 |
3.9188 |
| 4.5804 |
1.8028 |
3.8170 |
H8 |
2.3822 |
2.9502 |
3.6874 |
1.0980 |
3.9188 |
1.8044 |
4.5804 |
| 3.8170 |
1.8028 |
H9 |
2.4025 |
2.8292 |
1.0996 |
2.8097 |
1.8218 |
3.1381 |
1.8028 |
3.8170 |
| 2.4712 |
H10 |
2.4025 |
2.8292 |
2.8097 |
1.0996 |
3.1381 |
1.8218 |
3.8170 |
1.8028 |
2.4712 |
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Maximum atom distance is 4.5804Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
S1 |
C3 |
105.930 |
|
O2 |
S1 |
C4 |
105.930 |
C3 |
S1 |
C4 |
95.872 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C3 |
H5 |
109.548 |
|
S1 |
C3 |
H7 |
106.691 |
S1 |
C3 |
H9 |
108.072 |
|
S1 |
C4 |
H6 |
109.548 |
S1 |
C4 |
H8 |
106.691 |
|
S1 |
C4 |
H10 |
108.072 |
H5 |
C3 |
H7 |
110.327 |
|
H5 |
C3 |
H9 |
111.807 |
H6 |
C4 |
H8 |
110.327 |
|
H6 |
C4 |
H10 |
111.807 |
H7 |
C3 |
H9 |
110.237 |
|
H8 |
C4 |
H10 |
110.237 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.