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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
B3LYP/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.3068 |
0.4543 |
0.0000 |
|
0.2436 |
0.3835 |
0.3068 |
| O2 |
-1.2957 |
1.0520 |
0.0000 |
|
0.5640 |
0.8880 |
-1.2957 |
| C3 |
0.3068 |
-0.8036 |
1.4440 |
|
0.7881 |
-1.4525 |
0.3068 |
| C4 |
0.3068 |
-0.8036 |
-1.4440 |
|
-1.6498 |
0.0958 |
0.3068 |
| H5 |
1.2378 |
-1.3779 |
1.4296 |
|
0.4681 |
-1.9295 |
1.2378 |
| H6 |
1.2378 |
-1.3779 |
-1.4296 |
|
-1.9455 |
-0.3967 |
1.2378 |
| H7 |
0.2255 |
-0.2077 |
2.3548 |
|
1.8764 |
-1.4377 |
0.2255 |
| H8 |
0.2255 |
-0.2077 |
-2.3548 |
|
-2.0991 |
1.0871 |
0.2255 |
| H9 |
-0.5759 |
-1.4353 |
1.3192 |
|
0.3442 |
-1.9189 |
-0.5759 |
| H10 |
-0.5759 |
-1.4353 |
-1.3192 |
|
-1.8831 |
-0.5043 |
-0.5759 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.7104 |
1.9151 |
1.9151 |
2.5035 |
2.5035 |
2.4474 |
2.4474 |
2.4679 |
2.4679 |
| O2 |
1.7104 |
| 2.8454 |
2.8454 |
3.7903 |
3.7903 |
3.0734 |
3.0734 |
2.9060 |
2.9060 |
| C3 |
1.9151 |
2.8454 |
| 2.8880 |
1.0939 |
3.0747 |
1.0914 |
3.8461 |
1.0926 |
2.9688 |
| C4 |
1.9151 |
2.8454 |
2.8880 |
| 3.0747 |
1.0939 |
3.8461 |
1.0914 |
2.9688 |
1.0926 |
| H5 |
2.5035 |
3.7903 |
1.0939 |
3.0747 |
| 2.8592 |
1.8028 |
4.0885 |
1.8180 |
3.2938 |
| H6 |
2.5035 |
3.7903 |
3.0747 |
1.0939 |
2.8592 |
| 4.0885 |
1.8028 |
3.2938 |
1.8180 |
| H7 |
2.4474 |
3.0734 |
1.0914 |
3.8461 |
1.8028 |
4.0885 |
| 4.7096 |
1.7949 |
3.9557 |
| H8 |
2.4474 |
3.0734 |
3.8461 |
1.0914 |
4.0885 |
1.8028 |
4.7096 |
| 3.9557 |
1.7949 |
| H9 |
2.4679 |
2.9060 |
1.0926 |
2.9688 |
1.8180 |
3.2938 |
1.7949 |
3.9557 |
| 2.6385 |
| H10 |
2.4679 |
2.9060 |
2.9688 |
1.0926 |
3.2938 |
1.8180 |
3.9557 |
1.7949 |
2.6385 |
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Maximum atom distance is 4.7096Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
C3 |
103.269 |
|
O2 |
S1 |
C4 |
103.269 |
|
C3 |
S1 |
C4 |
97.878 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H5 |
109.566 |
|
S1 |
C3 |
H7 |
105.697 |
|
S1 |
C3 |
H9 |
107.078 |
|
S1 |
C4 |
H6 |
109.566 |
|
S1 |
C4 |
H8 |
105.697 |
|
S1 |
C4 |
H10 |
107.078 |
|
H5 |
C3 |
H7 |
111.163 |
|
H5 |
C3 |
H9 |
112.493 |
|
H6 |
C4 |
H8 |
111.163 |
|
H6 |
C4 |
H10 |
112.493 |
|
H7 |
C3 |
H9 |
110.532 |
|
H8 |
C4 |
H10 |
110.532 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.