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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 CH3SCH3+ (dimethyl sulfide cation)
1A1 C2V
1910171554
InChI=1S/C2H6S/c1-3-2/h1-2H3 INChIKey=QMMFVYPAHWMCMS-UHFFFAOYSA-N
MP2/cc-pVDZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0000 |
0.0000 |
0.6712 |
|
0.0000 |
0.6712 |
0.0000 |
C2 |
0.0000 |
1.3694 |
-0.5193 |
|
1.3694 |
-0.5193 |
0.0000 |
C3 |
0.0000 |
-1.3694 |
-0.5193 |
|
-1.3694 |
-0.5193 |
0.0000 |
H4 |
0.0000 |
2.3080 |
0.0562 |
|
2.3080 |
0.0562 |
0.0000 |
H5 |
0.0000 |
-2.3080 |
0.0562 |
|
-2.3080 |
0.0562 |
0.0000 |
H6 |
0.9006 |
1.3430 |
-1.1549 |
|
1.3430 |
-1.1549 |
0.9006 |
H7 |
-0.9006 |
1.3430 |
-1.1549 |
|
1.3430 |
-1.1549 |
-0.9006 |
H8 |
-0.9006 |
-1.3430 |
-1.1549 |
|
-1.3430 |
-1.1549 |
-0.9006 |
H9 |
0.9006 |
-1.3430 |
-1.1549 |
|
-1.3430 |
-1.1549 |
0.9006 |
Atom - Atom Distances (Å)
|
S1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
S1 |
| 1.8145 |
1.8145 |
2.3885 |
2.3885 |
2.4392 |
2.4392 |
2.4392 |
2.4392 |
C2 |
1.8145 |
| 2.7387 |
1.1010 |
3.7221 |
1.1026 |
1.1026 |
2.9278 |
2.9278 |
C3 |
1.8145 |
2.7387 |
| 3.7221 |
1.1010 |
2.9278 |
2.9278 |
1.1026 |
1.1026 |
H4 |
2.3885 |
1.1010 |
3.7221 |
| 4.6160 |
1.7914 |
1.7914 |
3.9507 |
3.9507 |
H5 |
2.3885 |
3.7221 |
1.1010 |
4.6160 |
| 3.9507 |
3.9507 |
1.7914 |
1.7914 |
H6 |
2.4392 |
1.1026 |
2.9278 |
1.7914 |
3.9507 |
| 1.8012 |
3.2341 |
2.6861 |
H7 |
2.4392 |
1.1026 |
2.9278 |
1.7914 |
3.9507 |
1.8012 |
| 2.6861 |
3.2341 |
H8 |
2.4392 |
2.9278 |
1.1026 |
3.9507 |
1.7914 |
3.2341 |
2.6861 |
| 1.8012 |
H9 |
2.4392 |
2.9278 |
1.1026 |
3.9507 |
1.7914 |
2.6861 |
3.2341 |
1.8012 |
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Maximum atom distance is 4.6160Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
S1 |
C3 |
97.995 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C2 |
H4 |
107.483 |
|
S1 |
C2 |
H6 |
111.113 |
S1 |
C2 |
H7 |
111.113 |
|
S1 |
C3 |
H5 |
107.483 |
S1 |
C3 |
H8 |
111.113 |
|
S1 |
C3 |
H9 |
111.113 |
H4 |
C2 |
H6 |
108.765 |
|
H4 |
C2 |
H7 |
108.765 |
H5 |
C3 |
H8 |
108.765 |
|
H5 |
C3 |
H9 |
108.765 |
H6 |
C2 |
H7 |
109.524 |
|
H8 |
C3 |
H9 |
109.524 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.