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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/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.2596 |
0.4288 |
0.0000 |
|
0.0000 |
0.2204 |
0.4502 |
| O2 |
-1.1009 |
1.0721 |
0.0000 |
|
0.0000 |
1.4971 |
-0.3465 |
| C3 |
0.2596 |
-0.7857 |
1.3662 |
|
1.3662 |
-0.8013 |
-0.2064 |
| C4 |
0.2596 |
-0.7857 |
-1.3662 |
|
-1.3662 |
-0.8013 |
-0.2064 |
| H5 |
1.1793 |
-1.3683 |
1.3387 |
|
1.3387 |
-1.7887 |
0.2524 |
| H6 |
1.1793 |
-1.3683 |
-1.3387 |
|
-1.3387 |
-1.7887 |
0.2524 |
| H7 |
0.2080 |
-0.2129 |
2.2889 |
|
2.2889 |
-0.2916 |
0.0599 |
| H8 |
0.2080 |
-0.2129 |
-2.2889 |
|
-2.2889 |
-0.2916 |
0.0599 |
| H9 |
-0.6176 |
-1.4233 |
1.2711 |
|
1.2711 |
-0.8635 |
-1.2891 |
| H10 |
-0.6176 |
-1.4233 |
-1.2711 |
|
-1.2711 |
-0.8635 |
-1.2891 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.5049 |
1.8280 |
1.8280 |
2.4223 |
2.4223 |
2.3777 |
2.3777 |
2.4116 |
2.4116 |
| O2 |
1.5049 |
| 2.6775 |
2.6775 |
3.5982 |
3.5982 |
2.9332 |
2.9332 |
2.8419 |
2.8419 |
| C3 |
1.8280 |
2.6775 |
| 2.7325 |
1.0891 |
2.9159 |
1.0872 |
3.7001 |
1.0886 |
2.8516 |
| C4 |
1.8280 |
2.6775 |
2.7325 |
| 2.9159 |
1.0891 |
3.7001 |
1.0872 |
2.8516 |
1.0886 |
| H5 |
2.4223 |
3.5982 |
1.0891 |
2.9159 |
| 2.6774 |
1.7836 |
3.9291 |
1.7991 |
3.1692 |
| H6 |
2.4223 |
3.5982 |
2.9159 |
1.0891 |
2.6774 |
| 3.9291 |
1.7836 |
3.1692 |
1.7991 |
| H7 |
2.3777 |
2.9332 |
1.0872 |
3.7001 |
1.7836 |
3.9291 |
| 4.5777 |
1.7840 |
3.8497 |
| H8 |
2.3777 |
2.9332 |
3.7001 |
1.0872 |
3.9291 |
1.7836 |
4.5777 |
| 3.8497 |
1.7840 |
| H9 |
2.4116 |
2.8419 |
1.0886 |
2.8516 |
1.7991 |
3.1692 |
1.7840 |
3.8497 |
| 2.5423 |
| H10 |
2.4116 |
2.8419 |
2.8516 |
1.0886 |
3.1692 |
1.7991 |
3.8497 |
1.7840 |
2.5423 |
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Maximum atom distance is 4.5777Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
C3 |
106.501 |
|
O2 |
S1 |
C4 |
106.501 |
|
C3 |
S1 |
C4 |
96.730 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H5 |
109.663 |
|
S1 |
C3 |
H7 |
106.513 |
|
S1 |
C3 |
H9 |
108.896 |
|
S1 |
C4 |
H6 |
109.663 |
|
S1 |
C4 |
H8 |
106.513 |
|
S1 |
C4 |
H10 |
108.896 |
|
H5 |
C3 |
H7 |
110.077 |
|
H5 |
C3 |
H9 |
111.409 |
|
H6 |
C4 |
H8 |
110.077 |
|
H6 |
C4 |
H10 |
111.409 |
|
H7 |
C3 |
H9 |
110.153 |
|
H8 |
C4 |
H10 |
110.153 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.