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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C2H6O2S (Dimethyl sulfone)
1A1 C2V
1910171554
InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3 INChIKey=HHVIBTZHLRERCL-UHFFFAOYSA-N
G2
This model chemistry uses a geometry from
MP2=FULL/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.0595 |
|
0.0000 |
0.0595 |
0.0000 |
| O2 |
-1.3532 |
0.0000 |
0.9685 |
|
0.0000 |
0.9685 |
-1.3532 |
| O3 |
1.3532 |
0.0000 |
0.9685 |
|
0.0000 |
0.9685 |
1.3532 |
| C4 |
0.0000 |
1.2849 |
-0.8464 |
|
1.2849 |
-0.8464 |
0.0000 |
| C5 |
0.0000 |
-1.2849 |
-0.8464 |
|
-1.2849 |
-0.8464 |
0.0000 |
| H6 |
0.0000 |
2.1293 |
-0.2402 |
|
2.1293 |
-0.2402 |
0.0000 |
| H7 |
0.0000 |
-2.1293 |
-0.2402 |
|
-2.1293 |
-0.2402 |
0.0000 |
| H8 |
0.8533 |
1.2916 |
-1.4526 |
|
1.2916 |
-1.4526 |
0.8533 |
| H9 |
-0.8533 |
1.2916 |
-1.4526 |
|
1.2916 |
-1.4526 |
-0.8533 |
| H10 |
-0.8533 |
-1.2916 |
-1.4526 |
|
-1.2916 |
-1.4526 |
-0.8533 |
| H11 |
0.8533 |
-1.2916 |
-1.4526 |
|
-1.2916 |
-1.4526 |
0.8533 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.6302 |
1.6302 |
1.5721 |
1.5721 |
2.1503 |
2.1503 |
2.1639 |
2.1639 |
2.1639 |
2.1639 |
| O2 |
1.6302 |
| 2.7064 |
2.6031 |
2.6031 |
2.7975 |
2.7975 |
3.5211 |
2.7892 |
2.7892 |
3.5211 |
| O3 |
1.6302 |
2.7064 |
| 2.6031 |
2.6031 |
2.7975 |
2.7975 |
2.7892 |
3.5211 |
3.5211 |
2.7892 |
| C4 |
1.5721 |
2.6031 |
2.6031 |
| 2.5699 |
1.0394 |
3.4676 |
1.0467 |
1.0467 |
2.7810 |
2.7810 |
| C5 |
1.5721 |
2.6031 |
2.6031 |
2.5699 |
| 3.4676 |
1.0394 |
2.7810 |
2.7810 |
1.0467 |
1.0467 |
| H6 |
2.1503 |
2.7975 |
2.7975 |
1.0394 |
3.4676 |
| 4.2586 |
1.7028 |
1.7028 |
3.7283 |
3.7283 |
| H7 |
2.1503 |
2.7975 |
2.7975 |
3.4676 |
1.0394 |
4.2586 |
| 3.7283 |
3.7283 |
1.7028 |
1.7028 |
| H8 |
2.1639 |
3.5211 |
2.7892 |
1.0467 |
2.7810 |
1.7028 |
3.7283 |
| 1.7066 |
3.0960 |
2.5832 |
| H9 |
2.1639 |
2.7892 |
3.5211 |
1.0467 |
2.7810 |
1.7028 |
3.7283 |
1.7066 |
| 2.5832 |
3.0960 |
| H10 |
2.1639 |
2.7892 |
3.5211 |
2.7810 |
1.0467 |
3.7283 |
1.7028 |
3.0960 |
2.5832 |
| 1.7066 |
| H11 |
2.1639 |
3.5211 |
2.7892 |
2.7810 |
1.0467 |
3.7283 |
1.7028 |
2.5832 |
3.0960 |
1.7066 |
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Maximum atom distance is 4.2586Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
120.091 |
|
O2 |
S1 |
C4 |
107.842 |
|
O2 |
S1 |
C5 |
107.842 |
|
O3 |
S1 |
C4 |
107.842 |
|
O3 |
S1 |
C5 |
107.842 |
|
C4 |
S1 |
C5 |
104.297 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H6 |
106.442 |
|
S1 |
C4 |
H8 |
109.795 |
|
S1 |
C4 |
H9 |
109.795 |
|
S1 |
C5 |
H7 |
106.442 |
|
S1 |
C5 |
H10 |
109.795 |
|
S1 |
C5 |
H11 |
109.795 |
|
H6 |
C4 |
H8 |
109.720 |
|
H6 |
C4 |
H9 |
109.720 |
|
H7 |
C5 |
H10 |
109.720 |
|
H7 |
C5 |
H11 |
109.720 |
|
H8 |
C4 |
H9 |
111.251 |
|
H10 |
C5 |
H11 |
111.251 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.