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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
B2PLYP/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.2611 |
0.4323 |
0.0000 |
|
0.1400 |
0.2204 |
0.4323 |
| O2 |
-1.1036 |
1.0743 |
0.0000 |
|
-0.5918 |
-0.9315 |
1.0743 |
| C3 |
0.2611 |
-0.7886 |
1.3542 |
|
1.2831 |
-0.5058 |
-0.7886 |
| C4 |
0.2611 |
-0.7886 |
-1.3542 |
|
-1.0031 |
0.9465 |
-0.7886 |
| H5 |
1.1654 |
-1.3974 |
1.3153 |
|
1.7352 |
0.2785 |
-1.3974 |
| H6 |
1.1654 |
-1.3974 |
-1.3153 |
|
-0.4853 |
1.6890 |
-1.3974 |
| H7 |
0.2312 |
-0.2256 |
2.2860 |
|
2.0536 |
-1.0307 |
-0.2256 |
| H8 |
0.2312 |
-0.2256 |
-2.2860 |
|
-1.8057 |
1.4209 |
-0.2256 |
| H9 |
-0.6371 |
-1.4011 |
1.2672 |
|
0.7280 |
-1.2172 |
-1.4011 |
| H10 |
-0.6371 |
-1.4011 |
-1.2672 |
|
-1.4112 |
0.1417 |
-1.4011 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.5082 |
1.8233 |
1.8233 |
2.4281 |
2.4281 |
2.3790 |
2.3790 |
2.4029 |
2.4029 |
| O2 |
1.5082 |
| 2.6770 |
2.6770 |
3.6039 |
3.6039 |
2.9492 |
2.9492 |
2.8197 |
2.8197 |
| C3 |
1.8233 |
2.6770 |
| 2.7084 |
1.0909 |
2.8836 |
1.0891 |
3.6836 |
1.0906 |
2.8379 |
| C4 |
1.8233 |
2.6770 |
2.7084 |
| 2.8836 |
1.0909 |
3.6836 |
1.0891 |
2.8379 |
1.0906 |
| H5 |
2.4281 |
3.6039 |
1.0909 |
2.8836 |
| 2.6307 |
1.7856 |
3.9007 |
1.8032 |
3.1494 |
| H6 |
2.4281 |
3.6039 |
2.8836 |
1.0909 |
2.6307 |
| 3.9007 |
1.7856 |
3.1494 |
1.8032 |
| H7 |
2.3790 |
2.9492 |
1.0891 |
3.6836 |
1.7856 |
3.9007 |
| 4.5721 |
1.7815 |
3.8420 |
| H8 |
2.3790 |
2.9492 |
3.6836 |
1.0891 |
3.9007 |
1.7856 |
4.5721 |
| 3.8420 |
1.7815 |
| H9 |
2.4029 |
2.8197 |
1.0906 |
2.8379 |
1.8032 |
3.1494 |
1.7815 |
3.8420 |
| 2.5343 |
| H10 |
2.4029 |
2.8197 |
2.8379 |
1.0906 |
3.1494 |
1.8032 |
3.8420 |
1.7815 |
2.5343 |
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Maximum atom distance is 4.5721Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
C3 |
106.561 |
|
O2 |
S1 |
C4 |
106.561 |
|
C3 |
S1 |
C4 |
95.929 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H5 |
110.318 |
|
S1 |
C3 |
H7 |
106.822 |
|
S1 |
C3 |
H9 |
108.468 |
|
S1 |
C4 |
H6 |
110.318 |
|
S1 |
C4 |
H8 |
106.822 |
|
S1 |
C4 |
H10 |
108.468 |
|
H5 |
C3 |
H7 |
109.981 |
|
H5 |
C3 |
H9 |
111.496 |
|
H6 |
C4 |
H8 |
109.981 |
|
H6 |
C4 |
H10 |
111.496 |
|
H7 |
C3 |
H9 |
109.631 |
|
H8 |
C4 |
H10 |
109.631 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.