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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 CH3SSCH3 (Disulfide, dimethyl)
1A C2
1910171554
InChI=1S/C2H6S2/c1-3-4-2/h1-2H3 INChIKey=WQOXQRCZOLPYPM-UHFFFAOYSA-N
B97D3/TZVP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
-0.4633 |
0.9349 |
-0.4999 |
|
-0.5016 |
-0.4614 |
0.9349 |
| S2 |
0.4633 |
-0.9349 |
-0.4999 |
|
-0.4981 |
0.4652 |
-0.9349 |
| C3 |
0.4633 |
1.8474 |
0.8061 |
|
0.8078 |
0.4603 |
1.8474 |
| C4 |
-0.4633 |
-1.8474 |
0.8061 |
|
0.8043 |
-0.4664 |
-1.8474 |
| H5 |
0.0568 |
2.8645 |
0.8120 |
|
0.8122 |
0.0537 |
2.8645 |
| H6 |
0.3089 |
1.3911 |
1.7867 |
|
1.7878 |
0.3022 |
1.3911 |
| H7 |
1.5274 |
1.8788 |
0.5626 |
|
0.5684 |
1.5252 |
1.8788 |
| H8 |
-0.0568 |
-2.8645 |
0.8120 |
|
0.8117 |
-0.0598 |
-2.8645 |
| H9 |
-0.3089 |
-1.3911 |
1.7867 |
|
1.7855 |
-0.3157 |
-1.3911 |
| H10 |
-1.5274 |
-1.8788 |
0.5626 |
|
0.5568 |
-1.5295 |
-1.8788 |
Atom - Atom Distances (Å)
| |
S1 |
S2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 2.0867 |
1.8430 |
3.0734 |
2.3906 |
2.4562 |
2.4460 |
4.0399 |
3.2653 |
3.1902 |
| S2 |
2.0867 |
| 3.0734 |
1.8430 |
4.0399 |
3.2653 |
3.1902 |
2.3906 |
2.4562 |
2.4460 |
| C3 |
1.8430 |
3.0734 |
| 3.8091 |
1.0954 |
1.0925 |
1.0920 |
4.7404 |
3.4706 |
4.2316 |
| C4 |
3.0734 |
1.8430 |
3.8091 |
| 4.7404 |
3.4706 |
4.2316 |
1.0954 |
1.0925 |
1.0920 |
| H5 |
2.3906 |
4.0399 |
1.0954 |
4.7404 |
| 1.7845 |
1.7879 |
5.7301 |
4.3810 |
5.0070 |
| H6 |
2.4562 |
3.2653 |
1.0925 |
3.4706 |
1.7845 |
| 1.7946 |
4.3810 |
2.8499 |
3.9449 |
| H7 |
2.4460 |
3.1902 |
1.0920 |
4.2316 |
1.7879 |
1.7946 |
| 5.0070 |
3.9449 |
4.8426 |
| H8 |
4.0399 |
2.3906 |
4.7404 |
1.0954 |
5.7301 |
4.3810 |
5.0070 |
| 1.7845 |
1.7879 |
| H9 |
3.2653 |
2.4562 |
3.4706 |
1.0925 |
4.3810 |
2.8499 |
3.9449 |
1.7845 |
| 1.7946 |
| H10 |
3.1902 |
2.4460 |
4.2316 |
1.0920 |
5.0070 |
3.9449 |
4.8426 |
1.7879 |
1.7946 |
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Maximum atom distance is 5.7301Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
S2 |
C4 |
102.729 |
|
S2 |
S1 |
C3 |
102.729 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H5 |
106.077 |
|
S1 |
C3 |
H6 |
110.987 |
|
S1 |
C3 |
H7 |
110.256 |
|
S2 |
C4 |
H8 |
106.077 |
|
S2 |
C4 |
H9 |
110.987 |
|
S2 |
C4 |
H10 |
110.256 |
|
H5 |
C3 |
H6 |
109.301 |
|
H5 |
C3 |
H7 |
109.642 |
|
H6 |
C3 |
H7 |
110.475 |
|
H8 |
C4 |
H9 |
109.301 |
|
H8 |
C4 |
H10 |
109.642 |
|
H9 |
C4 |
H10 |
110.475 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.