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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
MP2/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.3094 |
0.4591 |
0.0000 |
|
0.1665 |
0.2608 |
0.4591 |
| O2 |
-1.3050 |
1.0267 |
0.0000 |
|
-0.7021 |
-1.1000 |
1.0267 |
| C3 |
0.3094 |
-0.7948 |
1.4404 |
|
1.3807 |
-0.5142 |
-0.7948 |
| C4 |
0.3094 |
-0.7948 |
-1.4404 |
|
-1.0477 |
1.0358 |
-0.7948 |
| H5 |
1.2678 |
-1.3507 |
1.4606 |
|
1.9133 |
0.2828 |
-1.3507 |
| H6 |
1.2678 |
-1.3507 |
-1.4606 |
|
-0.5491 |
1.8545 |
-1.3507 |
| H7 |
0.1796 |
-0.1954 |
2.3595 |
|
2.0855 |
-1.1181 |
-0.1954 |
| H8 |
0.1796 |
-0.1954 |
-2.3595 |
|
-1.8922 |
1.4209 |
-0.1954 |
| H9 |
-0.5591 |
-1.4650 |
1.2943 |
|
0.7902 |
-1.1676 |
-1.4650 |
| H10 |
-0.5591 |
-1.4650 |
-1.2943 |
|
-1.3918 |
0.2251 |
-1.4650 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.7113 |
1.9098 |
1.9098 |
2.5154 |
2.5154 |
2.4520 |
2.4520 |
2.4762 |
2.4762 |
| O2 |
1.7113 |
| 2.8283 |
2.8283 |
3.7954 |
3.7954 |
3.0438 |
3.0438 |
2.9052 |
2.9052 |
| C3 |
1.9098 |
2.8283 |
| 2.8809 |
1.1081 |
3.1054 |
1.1049 |
3.8491 |
1.1067 |
2.9465 |
| C4 |
1.9098 |
2.8283 |
2.8809 |
| 3.1054 |
1.1081 |
3.8491 |
1.1049 |
2.9465 |
1.1067 |
| H5 |
2.5154 |
3.7954 |
1.1081 |
3.1054 |
| 2.9213 |
1.8240 |
4.1367 |
1.8380 |
3.3076 |
| H6 |
2.5154 |
3.7954 |
3.1054 |
1.1081 |
2.9213 |
| 4.1367 |
1.8240 |
3.3076 |
1.8380 |
| H7 |
2.4520 |
3.0438 |
1.1049 |
3.8491 |
1.8240 |
4.1367 |
| 4.7190 |
1.8145 |
3.9380 |
| H8 |
2.4520 |
3.0438 |
3.8491 |
1.1049 |
4.1367 |
1.8240 |
4.7190 |
| 3.9380 |
1.8145 |
| H9 |
2.4762 |
2.9052 |
1.1067 |
2.9465 |
1.8380 |
3.3076 |
1.8145 |
3.9380 |
| 2.5885 |
| H10 |
2.4762 |
2.9052 |
2.9465 |
1.1067 |
3.3076 |
1.8380 |
3.9380 |
1.8145 |
2.5885 |
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Maximum atom distance is 4.7190Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
C3 |
102.579 |
|
O2 |
S1 |
C4 |
102.579 |
|
C3 |
S1 |
C4 |
97.920 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H5 |
110.066 |
|
S1 |
C3 |
H7 |
105.734 |
|
S1 |
C3 |
H9 |
107.337 |
|
S1 |
C4 |
H6 |
110.066 |
|
S1 |
C4 |
H8 |
105.734 |
|
S1 |
C4 |
H10 |
107.337 |
|
H5 |
C3 |
H7 |
111.014 |
|
H5 |
C3 |
H9 |
112.168 |
|
H6 |
C4 |
H8 |
111.014 |
|
H6 |
C4 |
H10 |
112.168 |
|
H7 |
C3 |
H9 |
110.256 |
|
H8 |
C4 |
H10 |
110.256 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.