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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
PBE1PBE/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.2592 |
0.4246 |
0.0000 |
|
0.1364 |
0.2205 |
0.4246 |
O2 |
-1.0989 |
1.0816 |
0.0000 |
|
-0.5780 |
-0.9346 |
1.0816 |
C3 |
0.2592 |
-0.7842 |
1.3525 |
|
1.2867 |
-0.4909 |
-0.7842 |
C4 |
0.2592 |
-0.7842 |
-1.3525 |
|
-1.0140 |
0.9319 |
-0.7842 |
H5 |
1.1821 |
-1.3707 |
1.3300 |
|
1.7529 |
0.3058 |
-1.3707 |
H6 |
1.1821 |
-1.3707 |
-1.3300 |
|
-0.5095 |
1.7049 |
-1.3707 |
H7 |
0.2039 |
-0.2193 |
2.2851 |
|
2.0507 |
-1.0285 |
-0.2193 |
H8 |
0.2039 |
-0.2193 |
-2.2851 |
|
-1.8362 |
1.3753 |
-0.2193 |
H9 |
-0.6199 |
-1.4282 |
1.2612 |
|
0.7466 |
-1.1906 |
-1.4282 |
H10 |
-0.6199 |
-1.4282 |
-1.2612 |
|
-1.3987 |
0.1361 |
-1.4282 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
S1 |
| 1.5087 |
1.8140 |
1.8140 |
2.4174 |
2.4174 |
2.3747 |
2.3747 |
2.4076 |
2.4076 |
O2 |
1.5087 |
| 2.6749 |
2.6749 |
3.6036 |
3.6036 |
2.9345 |
2.9345 |
2.8494 |
2.8494 |
C3 |
1.8140 |
2.6749 |
| 2.7050 |
1.0937 |
2.8968 |
1.0918 |
3.6816 |
1.0936 |
2.8318 |
C4 |
1.8140 |
2.6749 |
2.7050 |
| 2.8968 |
1.0937 |
3.6816 |
1.0918 |
2.8318 |
1.0936 |
H5 |
2.4174 |
3.6036 |
1.0937 |
2.8968 |
| 2.6601 |
1.7874 |
3.9181 |
1.8042 |
3.1568 |
H6 |
2.4174 |
3.6036 |
2.8968 |
1.0937 |
2.6601 |
| 3.9181 |
1.7874 |
3.1568 |
1.8042 |
H7 |
2.3747 |
2.9345 |
1.0918 |
3.6816 |
1.7874 |
3.9181 |
| 4.5702 |
1.7856 |
3.8362 |
H8 |
2.3747 |
2.9345 |
3.6816 |
1.0918 |
3.9181 |
1.7874 |
4.5702 |
| 3.8362 |
1.7856 |
H9 |
2.4076 |
2.8494 |
1.0936 |
2.8318 |
1.8042 |
3.1568 |
1.7856 |
3.8362 |
| 2.5225 |
H10 |
2.4076 |
2.8494 |
2.8318 |
1.0936 |
3.1568 |
1.8042 |
3.8362 |
1.7856 |
2.5225 |
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Maximum atom distance is 4.5702Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
S1 |
C3 |
106.871 |
|
O2 |
S1 |
C4 |
106.871 |
C3 |
S1 |
C4 |
96.418 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C3 |
H5 |
110.002 |
|
S1 |
C3 |
H7 |
106.981 |
S1 |
C3 |
H9 |
109.280 |
|
S1 |
C4 |
H6 |
110.002 |
S1 |
C4 |
H8 |
106.981 |
|
S1 |
C4 |
H10 |
109.280 |
H5 |
C3 |
H7 |
109.744 |
|
H5 |
C3 |
H9 |
111.154 |
H6 |
C4 |
H8 |
109.744 |
|
H6 |
C4 |
H10 |
111.154 |
H7 |
C3 |
H9 |
109.585 |
|
H8 |
C4 |
H10 |
109.585 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.