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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/SDD
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.3033 |
0.4593 |
0.0000 |
|
0.2904 |
0.3558 |
0.3033 |
O2 |
-1.2769 |
1.0192 |
0.0000 |
|
0.6445 |
0.7896 |
-1.2769 |
C3 |
0.3033 |
-0.7919 |
1.4288 |
|
0.6062 |
-1.5170 |
0.3033 |
C4 |
0.3033 |
-0.7919 |
-1.4288 |
|
-1.6076 |
0.2900 |
0.3033 |
H5 |
1.2411 |
-1.3669 |
1.4334 |
|
0.2461 |
-1.9653 |
1.2411 |
H6 |
1.2411 |
-1.3669 |
-1.4334 |
|
-1.9747 |
-0.1526 |
1.2411 |
H7 |
0.1978 |
-0.1985 |
2.3475 |
|
1.6931 |
-1.6382 |
0.1978 |
H8 |
0.1978 |
-0.1985 |
-2.3475 |
|
-1.9442 |
1.3306 |
0.1978 |
H9 |
-0.5773 |
-1.4347 |
1.2840 |
|
0.0875 |
-1.9234 |
-0.5773 |
H10 |
-0.5773 |
-1.4347 |
-1.2840 |
|
-1.9019 |
-0.2996 |
-0.5773 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
S1 |
| 1.6764 |
1.8992 |
1.8992 |
2.5038 |
2.5038 |
2.4402 |
2.4402 |
2.4518 |
2.4518 |
O2 |
1.6764 |
| 2.7962 |
2.7962 |
3.7534 |
3.7534 |
3.0280 |
3.0280 |
2.8566 |
2.8566 |
C3 |
1.8992 |
2.7962 |
| 2.8577 |
1.1001 |
3.0663 |
1.0987 |
3.8242 |
1.0998 |
2.9237 |
C4 |
1.8992 |
2.7962 |
2.8577 |
| 3.0663 |
1.1001 |
3.8242 |
1.0987 |
2.9237 |
1.0998 |
H5 |
2.5038 |
3.7534 |
1.1001 |
3.0663 |
| 2.8667 |
1.8136 |
4.0925 |
1.8257 |
3.2703 |
H6 |
2.5038 |
3.7534 |
3.0663 |
1.1001 |
2.8667 |
| 4.0925 |
1.8136 |
3.2703 |
1.8257 |
H7 |
2.4402 |
3.0280 |
1.0987 |
3.8242 |
1.8136 |
4.0925 |
| 4.6951 |
1.8056 |
3.9137 |
H8 |
2.4402 |
3.0280 |
3.8242 |
1.0987 |
4.0925 |
1.8136 |
4.6951 |
| 3.9137 |
1.8056 |
H9 |
2.4518 |
2.8566 |
1.0998 |
2.9237 |
1.8257 |
3.2703 |
1.8056 |
3.9137 |
| 2.5680 |
H10 |
2.4518 |
2.8566 |
2.9237 |
1.0998 |
3.2703 |
1.8257 |
3.9137 |
1.8056 |
2.5680 |
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Maximum atom distance is 4.6951Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
S1 |
C3 |
102.710 |
|
O2 |
S1 |
C4 |
102.710 |
C3 |
S1 |
C4 |
97.584 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C3 |
H5 |
110.331 |
|
S1 |
C3 |
H7 |
105.859 |
S1 |
C3 |
H9 |
106.619 |
|
S1 |
C4 |
H6 |
110.331 |
S1 |
C4 |
H8 |
105.859 |
|
S1 |
C4 |
H10 |
106.619 |
H5 |
C3 |
H7 |
111.141 |
|
H5 |
C3 |
H9 |
112.182 |
H6 |
C4 |
H8 |
111.141 |
|
H6 |
C4 |
H10 |
112.182 |
H7 |
C3 |
H9 |
110.421 |
|
H8 |
C4 |
H10 |
110.421 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.