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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
HF/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.2615 |
0.4228 |
0.0000 |
|
0.2267 |
0.3569 |
0.2615 |
| O2 |
-1.1074 |
1.0490 |
0.0000 |
|
0.5624 |
0.8855 |
-1.1074 |
| C3 |
0.2615 |
-0.7695 |
1.3665 |
|
0.7410 |
-1.3821 |
0.2615 |
| C4 |
0.2615 |
-0.7695 |
-1.3665 |
|
-1.5661 |
0.0831 |
0.2615 |
| H5 |
1.1825 |
-1.3518 |
1.3580 |
|
0.4217 |
-1.8692 |
1.1825 |
| H6 |
1.1825 |
-1.3518 |
-1.3580 |
|
-1.8711 |
-0.4131 |
1.1825 |
| H7 |
0.1967 |
-0.1953 |
2.2876 |
|
1.8264 |
-1.3913 |
0.1967 |
| H8 |
0.1967 |
-0.1953 |
-2.2876 |
|
-2.0358 |
1.0615 |
0.1967 |
| H9 |
-0.6107 |
-1.4142 |
1.2758 |
|
0.3188 |
-1.8778 |
-0.6107 |
| H10 |
-0.6107 |
-1.4142 |
-1.2758 |
|
-1.8351 |
-0.5099 |
-0.6107 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.5054 |
1.8135 |
1.8135 |
2.4170 |
2.4170 |
2.3705 |
2.3705 |
2.4006 |
2.4006 |
| O2 |
1.5054 |
| 2.6548 |
2.6548 |
3.5849 |
3.5849 |
2.9124 |
2.9124 |
2.8181 |
2.8181 |
| C3 |
1.8135 |
2.6548 |
| 2.7331 |
1.0897 |
2.9344 |
1.0873 |
3.6995 |
1.0884 |
2.8563 |
| C4 |
1.8135 |
2.6548 |
2.7331 |
| 2.9344 |
1.0897 |
3.6995 |
1.0873 |
2.8563 |
1.0884 |
| H5 |
2.4170 |
3.5849 |
1.0897 |
2.9344 |
| 2.7161 |
1.7814 |
3.9497 |
1.7961 |
3.1869 |
| H6 |
2.4170 |
3.5849 |
2.9344 |
1.0897 |
2.7161 |
| 3.9497 |
1.7814 |
3.1869 |
1.7961 |
| H7 |
2.3705 |
2.9124 |
1.0873 |
3.6995 |
1.7814 |
3.9497 |
| 4.5752 |
1.7781 |
3.8517 |
| H8 |
2.3705 |
2.9124 |
3.6995 |
1.0873 |
3.9497 |
1.7814 |
4.5752 |
| 3.8517 |
1.7781 |
| H9 |
2.4006 |
2.8181 |
1.0884 |
2.8563 |
1.7961 |
3.1869 |
1.7781 |
3.8517 |
| 2.5515 |
| H10 |
2.4006 |
2.8181 |
2.8563 |
1.0884 |
3.1869 |
1.7961 |
3.8517 |
1.7781 |
2.5515 |
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Maximum atom distance is 4.5752Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
C3 |
105.872 |
|
O2 |
S1 |
C4 |
105.872 |
|
C3 |
S1 |
C4 |
97.793 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H5 |
110.211 |
|
S1 |
C3 |
H7 |
106.927 |
|
S1 |
C3 |
H9 |
109.063 |
|
S1 |
C4 |
H6 |
110.211 |
|
S1 |
C4 |
H8 |
106.927 |
|
S1 |
C4 |
H10 |
109.063 |
|
H5 |
C3 |
H7 |
109.827 |
|
H5 |
C3 |
H9 |
111.100 |
|
H6 |
C4 |
H8 |
109.827 |
|
H6 |
C4 |
H10 |
111.100 |
|
H7 |
C3 |
H9 |
109.615 |
|
H8 |
C4 |
H10 |
109.615 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.