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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
B2PLYP/3-21G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.2763 |
0.4538 |
0.0000 |
|
0.1455 |
0.2348 |
0.4538 |
O2 |
-1.1746 |
1.2101 |
0.0000 |
|
-0.6188 |
-0.9984 |
1.2101 |
C3 |
0.2763 |
-0.8688 |
1.4047 |
|
1.3396 |
-0.5052 |
-0.8688 |
C4 |
0.2763 |
-0.8688 |
-1.4047 |
|
-1.0485 |
0.9748 |
-0.8688 |
H5 |
1.1840 |
-1.4611 |
1.2967 |
|
1.7259 |
0.3233 |
-1.4611 |
H6 |
1.1840 |
-1.4611 |
-1.2967 |
|
-0.4784 |
1.6895 |
-1.4611 |
H7 |
0.2698 |
-0.3218 |
2.3456 |
|
2.1359 |
-1.0063 |
-0.3218 |
H8 |
0.2698 |
-0.3218 |
-2.3456 |
|
-1.8516 |
1.4649 |
-0.3218 |
H9 |
-0.6236 |
-1.4751 |
1.3053 |
|
0.7810 |
-1.2176 |
-1.4751 |
H10 |
-0.6236 |
-1.4751 |
-1.3053 |
|
-1.4380 |
0.1576 |
-1.4751 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
S1 |
| 1.6361 |
1.9294 |
1.9294 |
2.4844 |
2.4844 |
2.4705 |
2.4705 |
2.4968 |
2.4968 |
O2 |
1.6361 |
| 2.8983 |
2.8983 |
3.7921 |
3.7921 |
3.1519 |
3.1519 |
3.0360 |
3.0360 |
C3 |
1.9294 |
2.8983 |
| 2.8095 |
1.0893 |
2.9108 |
1.0883 |
3.7900 |
1.0896 |
2.9192 |
C4 |
1.9294 |
2.8983 |
2.8095 |
| 2.9108 |
1.0893 |
3.7900 |
1.0883 |
2.9192 |
1.0896 |
H5 |
2.4844 |
3.7921 |
1.0893 |
2.9108 |
| 2.5934 |
1.7983 |
3.9243 |
1.8077 |
3.1683 |
H6 |
2.4844 |
3.7921 |
2.9108 |
1.0893 |
2.5934 |
| 3.9243 |
1.7983 |
3.1683 |
1.8077 |
H7 |
2.4705 |
3.1519 |
1.0883 |
3.7900 |
1.7983 |
3.9243 |
| 4.6912 |
1.7917 |
3.9315 |
H8 |
2.4705 |
3.1519 |
3.7900 |
1.0883 |
3.9243 |
1.7983 |
4.6912 |
| 3.9315 |
1.7917 |
H9 |
2.4968 |
3.0360 |
1.0896 |
2.9192 |
1.8077 |
3.1683 |
1.7917 |
3.9315 |
| 2.6106 |
H10 |
2.4968 |
3.0360 |
2.9192 |
1.0896 |
3.1683 |
1.8077 |
3.9315 |
1.7917 |
2.6106 |
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Maximum atom distance is 4.6912Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
S1 |
C3 |
108.473 |
|
O2 |
S1 |
C4 |
108.473 |
C3 |
S1 |
C4 |
93.449 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C3 |
H5 |
107.489 |
|
S1 |
C3 |
H7 |
106.551 |
S1 |
C3 |
H9 |
108.358 |
|
S1 |
C4 |
H6 |
107.489 |
S1 |
C4 |
H8 |
106.551 |
|
S1 |
C4 |
H10 |
108.358 |
H5 |
C3 |
H7 |
111.348 |
|
H5 |
C3 |
H9 |
112.128 |
H6 |
C4 |
H8 |
111.348 |
|
H6 |
C4 |
H10 |
112.128 |
H7 |
C3 |
H9 |
110.709 |
|
H8 |
C4 |
H10 |
110.709 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.