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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
mPW1PW91/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.2590 |
0.4239 |
0.0000 |
|
0.0000 |
0.2176 |
0.4465 |
O2 |
-1.0979 |
1.0841 |
0.0000 |
|
0.0000 |
1.5049 |
-0.3408 |
C3 |
0.2590 |
-0.7848 |
1.3552 |
|
1.3552 |
-0.8007 |
-0.2047 |
C4 |
0.2590 |
-0.7848 |
-1.3552 |
|
-1.3552 |
-0.8007 |
-0.2047 |
H5 |
1.1801 |
-1.3714 |
1.3322 |
|
1.3322 |
-1.7911 |
0.2552 |
H6 |
1.1801 |
-1.3714 |
-1.3322 |
|
-1.3322 |
-1.7911 |
0.2552 |
H7 |
0.2056 |
-0.2195 |
2.2860 |
|
2.2860 |
-0.2957 |
0.0550 |
H8 |
0.2056 |
-0.2195 |
-2.2860 |
|
-2.2860 |
-0.2957 |
0.0550 |
H9 |
-0.6194 |
-1.4276 |
1.2666 |
|
1.2666 |
-0.8689 |
-1.2910 |
H10 |
-0.6194 |
-1.4276 |
-1.2666 |
|
-1.2666 |
-0.8689 |
-1.2910 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
S1 |
| 1.5090 |
1.8159 |
1.8159 |
2.4179 |
2.4179 |
2.3754 |
2.3754 |
2.4091 |
2.4091 |
O2 |
1.5090 |
| 2.6778 |
2.6778 |
3.6047 |
3.6047 |
2.9367 |
2.9367 |
2.8534 |
2.8534 |
C3 |
1.8159 |
2.6778 |
| 2.7104 |
1.0923 |
2.9008 |
1.0903 |
3.6852 |
1.0920 |
2.8387 |
C4 |
1.8159 |
2.6778 |
2.7104 |
| 2.9008 |
1.0923 |
3.6852 |
1.0903 |
2.8387 |
1.0920 |
H5 |
2.4179 |
3.6047 |
1.0923 |
2.9008 |
| 2.6644 |
1.7850 |
3.9201 |
1.8016 |
3.1615 |
H6 |
2.4179 |
3.6047 |
2.9008 |
1.0923 |
2.6644 |
| 3.9201 |
1.7850 |
3.1615 |
1.8016 |
H7 |
2.3754 |
2.9367 |
1.0903 |
3.6852 |
1.7850 |
3.9201 |
| 4.5719 |
1.7831 |
3.8420 |
H8 |
2.3754 |
2.9367 |
3.6852 |
1.0903 |
3.9201 |
1.7850 |
4.5719 |
| 3.8420 |
1.7831 |
H9 |
2.4091 |
2.8534 |
1.0920 |
2.8387 |
1.8016 |
3.1615 |
1.7831 |
3.8420 |
| 2.5332 |
H10 |
2.4091 |
2.8534 |
2.8387 |
1.0920 |
3.1615 |
1.8016 |
3.8420 |
1.7831 |
2.5332 |
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Maximum atom distance is 4.5719Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
S1 |
C3 |
106.932 |
|
O2 |
S1 |
C4 |
106.932 |
C3 |
S1 |
C4 |
96.538 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C3 |
H5 |
109.982 |
|
S1 |
C3 |
H7 |
106.975 |
S1 |
C3 |
H9 |
109.343 |
|
S1 |
C4 |
H6 |
109.982 |
S1 |
C4 |
H8 |
106.975 |
|
S1 |
C4 |
H10 |
109.343 |
H5 |
C3 |
H7 |
109.733 |
|
H5 |
C3 |
H9 |
111.136 |
H6 |
C4 |
H8 |
109.733 |
|
H6 |
C4 |
H10 |
111.136 |
H7 |
C3 |
H9 |
109.579 |
|
H8 |
C4 |
H10 |
109.579 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.