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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/daug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.2537 |
0.4132 |
0.0000 |
|
0.2270 |
0.3453 |
0.2537 |
| O2 |
-1.0763 |
1.0472 |
0.0000 |
|
0.5751 |
0.8751 |
-1.0763 |
| C3 |
0.2537 |
-0.7612 |
1.3573 |
|
0.7162 |
-1.3815 |
0.2537 |
| C4 |
0.2537 |
-0.7612 |
-1.3573 |
|
-1.5523 |
0.1093 |
0.2537 |
| H5 |
1.1661 |
-1.3420 |
1.3394 |
|
0.3822 |
-1.8571 |
1.1661 |
| H6 |
1.1661 |
-1.3420 |
-1.3394 |
|
-1.8564 |
-0.3859 |
1.1661 |
| H7 |
0.2035 |
-0.1868 |
2.2705 |
|
1.7948 |
-1.4031 |
0.2035 |
| H8 |
0.2035 |
-0.1868 |
-2.2705 |
|
-2.0000 |
1.0909 |
0.2035 |
| H9 |
-0.6158 |
-1.3987 |
1.2779 |
|
0.2997 |
-1.8707 |
-0.6158 |
| H10 |
-0.6158 |
-1.3987 |
-1.2779 |
|
-1.8361 |
-0.4670 |
-0.6158 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.4733 |
1.7948 |
1.7948 |
2.3890 |
2.3890 |
2.3490 |
2.3490 |
2.3816 |
2.3816 |
| O2 |
1.4733 |
| 2.6232 |
2.6232 |
3.5399 |
3.5399 |
2.8837 |
2.8837 |
2.7977 |
2.7977 |
| C3 |
1.7948 |
2.6232 |
| 2.7145 |
1.0818 |
2.9055 |
1.0800 |
3.6733 |
1.0811 |
2.8472 |
| C4 |
1.7948 |
2.6232 |
2.7145 |
| 2.9055 |
1.0818 |
3.6733 |
1.0800 |
2.8472 |
1.0811 |
| H5 |
2.3890 |
3.5399 |
1.0818 |
2.9055 |
| 2.6787 |
1.7686 |
3.9105 |
1.7838 |
3.1667 |
| H6 |
2.3890 |
3.5399 |
2.9055 |
1.0818 |
2.6787 |
| 3.9105 |
1.7686 |
3.1667 |
1.7838 |
| H7 |
2.3490 |
2.8837 |
1.0800 |
3.6733 |
1.7686 |
3.9105 |
| 4.5410 |
1.7678 |
3.8381 |
| H8 |
2.3490 |
2.8837 |
3.6733 |
1.0800 |
3.9105 |
1.7686 |
4.5410 |
| 3.8381 |
1.7678 |
| H9 |
2.3816 |
2.7977 |
1.0811 |
2.8472 |
1.7838 |
3.1667 |
1.7678 |
3.8381 |
| 2.5558 |
| H10 |
2.3816 |
2.7977 |
2.8472 |
1.0811 |
3.1667 |
1.7838 |
3.8381 |
1.7678 |
2.5558 |
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Maximum atom distance is 4.5410Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
C3 |
106.352 |
|
O2 |
S1 |
C4 |
106.352 |
|
C3 |
S1 |
C4 |
98.263 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H5 |
109.807 |
|
S1 |
C3 |
H7 |
106.947 |
|
S1 |
C3 |
H9 |
109.290 |
|
S1 |
C4 |
H6 |
109.807 |
|
S1 |
C4 |
H8 |
106.947 |
|
S1 |
C4 |
H10 |
109.290 |
|
H5 |
C3 |
H7 |
109.799 |
|
H5 |
C3 |
H9 |
111.127 |
|
H6 |
C4 |
H8 |
109.799 |
|
H6 |
C4 |
H10 |
111.127 |
|
H7 |
C3 |
H9 |
109.777 |
|
H8 |
C4 |
H10 |
109.777 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.