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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
B97D3/aug-cc-pVQZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.2579 |
0.4337 |
0.0000 |
|
0.2292 |
0.3681 |
0.2579 |
| O2 |
-1.0942 |
1.0839 |
0.0000 |
|
0.5730 |
0.9201 |
-1.0942 |
| C3 |
0.2579 |
-0.7944 |
1.3620 |
|
0.7363 |
-1.3943 |
0.2579 |
| C4 |
0.2579 |
-0.7944 |
-1.3620 |
|
-1.5761 |
0.0456 |
0.2579 |
| H5 |
1.1801 |
-1.3801 |
1.3252 |
|
0.3954 |
-1.8720 |
1.1801 |
| H6 |
1.1801 |
-1.3801 |
-1.3252 |
|
-1.8544 |
-0.4710 |
1.1801 |
| H7 |
0.2097 |
-0.2263 |
2.2922 |
|
1.8262 |
-1.4037 |
0.2097 |
| H8 |
0.2097 |
-0.2263 |
-2.2922 |
|
-2.0654 |
1.0196 |
0.2097 |
| H9 |
-0.6232 |
-1.4327 |
1.2615 |
|
0.3136 |
-1.8830 |
-0.6232 |
| H10 |
-0.6232 |
-1.4327 |
-1.2615 |
|
-1.8282 |
-0.5493 |
-0.6232 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.5003 |
1.8339 |
1.8339 |
2.4282 |
2.4282 |
2.3858 |
2.3858 |
2.4189 |
2.4189 |
| O2 |
1.5003 |
| 2.6854 |
2.6854 |
3.6055 |
3.6055 |
2.9446 |
2.9446 |
2.8542 |
2.8542 |
| C3 |
1.8339 |
2.6854 |
| 2.7240 |
1.0931 |
2.9008 |
1.0910 |
3.6984 |
1.0926 |
2.8402 |
| C4 |
1.8339 |
2.6854 |
2.7240 |
| 2.9008 |
1.0931 |
3.6984 |
1.0910 |
2.8402 |
1.0926 |
| H5 |
2.4282 |
3.6055 |
1.0931 |
2.9008 |
| 2.6503 |
1.7911 |
3.9190 |
1.8052 |
3.1537 |
| H6 |
2.4282 |
3.6055 |
2.9008 |
1.0931 |
2.6503 |
| 3.9190 |
1.7911 |
3.1537 |
1.8052 |
| H7 |
2.3858 |
2.9446 |
1.0910 |
3.6984 |
1.7911 |
3.9190 |
| 4.5844 |
1.7921 |
3.8442 |
| H8 |
2.3858 |
2.9446 |
3.6984 |
1.0910 |
3.9190 |
1.7911 |
4.5844 |
| 3.8442 |
1.7921 |
| H9 |
2.4189 |
2.8542 |
1.0926 |
2.8402 |
1.8052 |
3.1537 |
1.7921 |
3.8442 |
| 2.5230 |
| H10 |
2.4189 |
2.8542 |
2.8402 |
1.0926 |
3.1537 |
1.8052 |
3.8442 |
1.7921 |
2.5230 |
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Maximum atom distance is 4.5844Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
C3 |
106.872 |
|
O2 |
S1 |
C4 |
106.872 |
|
C3 |
S1 |
C4 |
95.921 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H5 |
109.497 |
|
S1 |
C3 |
H7 |
106.529 |
|
S1 |
C3 |
H9 |
108.838 |
|
S1 |
C4 |
H6 |
109.497 |
|
S1 |
C4 |
H8 |
106.529 |
|
S1 |
C4 |
H10 |
108.838 |
|
H5 |
C3 |
H7 |
110.183 |
|
H5 |
C3 |
H9 |
111.359 |
|
H6 |
C4 |
H8 |
110.183 |
|
H6 |
C4 |
H10 |
111.359 |
|
H7 |
C3 |
H9 |
110.303 |
|
H8 |
C4 |
H10 |
110.303 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.