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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3SCH3 (Dimethyl sulfide)
1A1 C2V
1910171554
InChI=1S/C2H6S/c1-3-2/h1-2H3 INChIKey=QMMFVYPAHWMCMS-UHFFFAOYSA-N
B2PLYP=FULL/6-31G
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0000 |
0.0000 |
0.6892 |
|
0.0000 |
0.6892 |
0.0000 |
C2 |
0.0000 |
1.4322 |
-0.5402 |
|
1.4322 |
-0.5402 |
0.0000 |
C3 |
0.0000 |
-1.4322 |
-0.5402 |
|
-1.4322 |
-0.5402 |
0.0000 |
H4 |
0.0000 |
2.3484 |
0.0509 |
|
2.3484 |
0.0509 |
0.0000 |
H5 |
0.0000 |
-2.3484 |
0.0509 |
|
-2.3484 |
0.0509 |
0.0000 |
H6 |
0.8963 |
1.3957 |
-1.1615 |
|
1.3957 |
-1.1615 |
0.8963 |
H7 |
-0.8963 |
1.3957 |
-1.1615 |
|
1.3957 |
-1.1615 |
-0.8963 |
H8 |
-0.8963 |
-1.3957 |
-1.1615 |
|
-1.3957 |
-1.1615 |
-0.8963 |
H9 |
0.8963 |
-1.3957 |
-1.1615 |
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-1.3957 |
-1.1615 |
0.8963 |
Atom - Atom Distances (Å)
|
S1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
S1 |
| 1.8875 |
1.8875 |
2.4336 |
2.4336 |
2.4853 |
2.4853 |
2.4853 |
2.4853 |
C2 |
1.8875 |
| 2.8645 |
1.0903 |
3.8266 |
1.0912 |
1.0912 |
3.0310 |
3.0310 |
C3 |
1.8875 |
2.8645 |
| 3.8266 |
1.0903 |
3.0310 |
3.0310 |
1.0912 |
1.0912 |
H4 |
2.4336 |
1.0903 |
3.8266 |
| 4.6968 |
1.7835 |
1.7835 |
4.0363 |
4.0363 |
H5 |
2.4336 |
3.8266 |
1.0903 |
4.6968 |
| 4.0363 |
4.0363 |
1.7835 |
1.7835 |
H6 |
2.4853 |
1.0912 |
3.0310 |
1.7835 |
4.0363 |
| 1.7926 |
3.3175 |
2.7915 |
H7 |
2.4853 |
1.0912 |
3.0310 |
1.7835 |
4.0363 |
1.7926 |
| 2.7915 |
3.3175 |
H8 |
2.4853 |
3.0310 |
1.0912 |
4.0363 |
1.7835 |
3.3175 |
2.7915 |
| 1.7926 |
H9 |
2.4853 |
3.0310 |
1.0912 |
4.0363 |
1.7835 |
2.7915 |
3.3175 |
1.7926 |
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Maximum atom distance is 4.6968Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
S1 |
C3 |
98.718 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C2 |
H4 |
106.531 |
|
S1 |
C2 |
H6 |
110.211 |
S1 |
C2 |
H7 |
110.211 |
|
S1 |
C3 |
H5 |
106.531 |
S1 |
C3 |
H8 |
110.211 |
|
S1 |
C3 |
H9 |
110.211 |
H4 |
C2 |
H6 |
109.682 |
|
H4 |
C2 |
H7 |
109.682 |
H5 |
C3 |
H8 |
109.682 |
|
H5 |
C3 |
H9 |
109.682 |
H6 |
C2 |
H7 |
110.445 |
|
H8 |
C3 |
H9 |
110.445 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.