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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
B3LYP/TZVP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.1907 |
|
0.1907 |
0.0000 |
0.0000 |
| O2 |
-1.2845 |
0.0000 |
0.9236 |
|
0.9236 |
-1.2845 |
0.0000 |
| O3 |
1.2845 |
0.0000 |
0.9236 |
|
0.9236 |
1.2845 |
0.0000 |
| C4 |
0.0000 |
1.4319 |
-0.9275 |
|
-0.9275 |
0.0000 |
1.4319 |
| C5 |
0.0000 |
-1.4319 |
-0.9275 |
|
-0.9275 |
0.0000 |
-1.4319 |
| H6 |
0.0000 |
2.3057 |
-0.2784 |
|
-0.2784 |
0.0000 |
2.3057 |
| H7 |
0.0000 |
-2.3057 |
-0.2784 |
|
-0.2784 |
0.0000 |
-2.3057 |
| H8 |
0.9018 |
1.4112 |
-1.5357 |
|
-1.5357 |
0.9018 |
1.4112 |
| H9 |
-0.9018 |
1.4112 |
-1.5357 |
|
-1.5357 |
-0.9018 |
1.4112 |
| H10 |
-0.9018 |
-1.4112 |
-1.5357 |
|
-1.5357 |
-0.9018 |
-1.4112 |
| H11 |
0.9018 |
-1.4112 |
-1.5357 |
|
-1.5357 |
0.9018 |
-1.4112 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.4788 |
1.4788 |
1.8168 |
1.8168 |
2.3530 |
2.3530 |
2.4052 |
2.4052 |
2.4052 |
2.4052 |
| O2 |
1.4788 |
| 2.5689 |
2.6696 |
2.6696 |
2.9002 |
2.9002 |
3.5804 |
2.8611 |
2.8611 |
3.5804 |
| O3 |
1.4788 |
2.5689 |
| 2.6696 |
2.6696 |
2.9002 |
2.9002 |
2.8611 |
3.5804 |
3.5804 |
2.8611 |
| C4 |
1.8168 |
2.6696 |
2.6696 |
| 2.8638 |
1.0885 |
3.7935 |
1.0879 |
1.0879 |
3.0440 |
3.0440 |
| C5 |
1.8168 |
2.6696 |
2.6696 |
2.8638 |
| 3.7935 |
1.0885 |
3.0440 |
3.0440 |
1.0879 |
1.0879 |
| H6 |
2.3530 |
2.9002 |
2.9002 |
1.0885 |
3.7935 |
| 4.6114 |
1.7873 |
1.7873 |
4.0261 |
4.0261 |
| H7 |
2.3530 |
2.9002 |
2.9002 |
3.7935 |
1.0885 |
4.6114 |
| 4.0261 |
4.0261 |
1.7873 |
1.7873 |
| H8 |
2.4052 |
3.5804 |
2.8611 |
1.0879 |
3.0440 |
1.7873 |
4.0261 |
| 1.8035 |
3.3494 |
2.8223 |
| H9 |
2.4052 |
2.8611 |
3.5804 |
1.0879 |
3.0440 |
1.7873 |
4.0261 |
1.8035 |
| 2.8223 |
3.3494 |
| H10 |
2.4052 |
2.8611 |
3.5804 |
3.0440 |
1.0879 |
4.0261 |
1.7873 |
3.3494 |
2.8223 |
| 1.8035 |
| H11 |
2.4052 |
3.5804 |
2.8611 |
3.0440 |
1.0879 |
4.0261 |
1.7873 |
2.8223 |
3.3494 |
1.8035 |
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Maximum atom distance is 4.6114Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
120.588 |
|
O2 |
S1 |
C4 |
107.759 |
|
O2 |
S1 |
C5 |
107.759 |
|
O3 |
S1 |
C4 |
107.759 |
|
O3 |
S1 |
C5 |
107.759 |
|
C4 |
S1 |
C5 |
104.025 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H6 |
105.408 |
|
S1 |
C4 |
H8 |
109.214 |
|
S1 |
C4 |
H9 |
109.214 |
|
S1 |
C5 |
H7 |
105.408 |
|
S1 |
C5 |
H10 |
109.214 |
|
S1 |
C5 |
H11 |
109.214 |
|
H6 |
C4 |
H8 |
110.407 |
|
H6 |
C4 |
H9 |
110.407 |
|
H7 |
C5 |
H10 |
110.407 |
|
H7 |
C5 |
H11 |
110.407 |
|
H8 |
C4 |
H9 |
111.968 |
|
H10 |
C5 |
H11 |
111.968 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.