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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
B3LYPultrafine/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.2782 |
0.4543 |
0.0000 |
|
0.1455 |
0.2371 |
0.4543 |
| O2 |
-1.1821 |
1.1962 |
0.0000 |
|
-0.6183 |
-1.0075 |
1.1962 |
| C3 |
0.2782 |
-0.8640 |
1.4124 |
|
1.3493 |
-0.5016 |
-0.8640 |
| C4 |
0.2782 |
-0.8640 |
-1.4124 |
|
-1.0583 |
0.9758 |
-0.8640 |
| H5 |
1.1899 |
-1.4545 |
1.3134 |
|
1.7418 |
0.3272 |
-1.4545 |
| H6 |
1.1899 |
-1.4545 |
-1.3134 |
|
-0.4971 |
1.7011 |
-1.4545 |
| H7 |
0.2649 |
-0.3086 |
2.3499 |
|
2.1414 |
-1.0033 |
-0.3086 |
| H8 |
0.2649 |
-0.3086 |
-2.3499 |
|
-1.8643 |
1.4548 |
-0.3086 |
| H9 |
-0.6213 |
-1.4726 |
1.3112 |
|
0.7926 |
-1.2153 |
-1.4726 |
| H10 |
-0.6213 |
-1.4726 |
-1.3112 |
|
-1.4425 |
0.1563 |
-1.4726 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.6379 |
1.9320 |
1.9320 |
2.4900 |
2.4900 |
2.4706 |
2.4706 |
2.4983 |
2.4983 |
| O2 |
1.6379 |
| 2.8933 |
2.8933 |
3.7918 |
3.7918 |
3.1432 |
3.1432 |
3.0259 |
3.0259 |
| C3 |
1.9320 |
2.8933 |
| 2.8247 |
1.0908 |
2.9343 |
1.0898 |
3.8030 |
1.0908 |
2.9321 |
| C4 |
1.9320 |
2.8933 |
2.8247 |
| 2.9343 |
1.0908 |
3.8030 |
1.0898 |
2.9321 |
1.0908 |
| H5 |
2.4900 |
3.7918 |
1.0908 |
2.9343 |
| 2.6269 |
1.8009 |
3.9483 |
1.8113 |
3.1890 |
| H6 |
2.4900 |
3.7918 |
2.9343 |
1.0908 |
2.6269 |
| 3.9483 |
1.8009 |
3.1890 |
1.8113 |
| H7 |
2.4706 |
3.1432 |
1.0898 |
3.8030 |
1.8009 |
3.9483 |
| 4.6997 |
1.7942 |
3.9426 |
| H8 |
2.4706 |
3.1432 |
3.8030 |
1.0898 |
3.9483 |
1.8009 |
4.6997 |
| 3.9426 |
1.7942 |
| H9 |
2.4983 |
3.0259 |
1.0908 |
2.9321 |
1.8113 |
3.1890 |
1.7942 |
3.9426 |
| 2.6224 |
| H10 |
2.4983 |
3.0259 |
2.9321 |
1.0908 |
3.1890 |
1.8113 |
3.9426 |
1.7942 |
2.6224 |
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Maximum atom distance is 4.6997Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
C3 |
108.002 |
|
O2 |
S1 |
C4 |
108.002 |
|
C3 |
S1 |
C4 |
93.945 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H5 |
107.647 |
|
S1 |
C3 |
H7 |
106.327 |
|
S1 |
C3 |
H9 |
108.237 |
|
S1 |
C4 |
H6 |
107.647 |
|
S1 |
C4 |
H8 |
106.327 |
|
S1 |
C4 |
H10 |
108.237 |
|
H5 |
C3 |
H7 |
111.355 |
|
H5 |
C3 |
H9 |
112.256 |
|
H6 |
C4 |
H8 |
111.355 |
|
H6 |
C4 |
H10 |
112.256 |
|
H7 |
C3 |
H9 |
110.740 |
|
H8 |
C4 |
H10 |
110.740 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.