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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 CH3SSCH3 (Disulfide, dimethyl)
1A C2
1910171554
InChI=1S/C2H6S2/c1-3-4-2/h1-2H3 INChIKey=WQOXQRCZOLPYPM-UHFFFAOYSA-N
HF/aug-cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
-0.4528 |
0.9189 |
-0.4886 |
|
-0.6387 |
0.1893 |
0.9189 |
| S2 |
0.4528 |
-0.9189 |
-0.4886 |
|
-0.2373 |
-0.6225 |
-0.9189 |
| C3 |
0.4528 |
1.8346 |
0.7871 |
|
0.9062 |
-0.0570 |
1.8346 |
| C4 |
-0.4528 |
-1.8346 |
0.7871 |
|
0.5048 |
0.7548 |
-1.8346 |
| H5 |
0.0388 |
2.8344 |
0.7913 |
|
0.7265 |
0.3160 |
2.8344 |
| H6 |
0.3127 |
1.3891 |
1.7600 |
|
1.7162 |
0.4999 |
1.3891 |
| H7 |
1.5029 |
1.8800 |
0.5444 |
|
1.1542 |
-1.1058 |
1.8800 |
| H8 |
-0.0388 |
-2.8344 |
0.7913 |
|
0.6921 |
0.3855 |
-2.8344 |
| H9 |
-0.3127 |
-1.3891 |
1.7600 |
|
1.4390 |
1.0605 |
-1.3891 |
| H10 |
-1.5029 |
-1.8800 |
0.5444 |
|
-0.1782 |
1.5885 |
-1.8800 |
Atom - Atom Distances (Å)
| |
S1 |
S2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 2.0489 |
1.8128 |
3.0347 |
2.3556 |
2.4214 |
2.4116 |
3.9871 |
3.2254 |
3.1629 |
| S2 |
2.0489 |
| 3.0347 |
1.8128 |
3.9871 |
3.2254 |
3.1629 |
2.3556 |
2.4214 |
2.4116 |
| C3 |
1.8128 |
3.0347 |
| 3.7794 |
1.0821 |
1.0792 |
1.0787 |
4.6949 |
3.4533 |
4.2051 |
| C4 |
3.0347 |
1.8128 |
3.7794 |
| 4.6949 |
3.4533 |
4.2051 |
1.0821 |
1.0792 |
1.0787 |
| H5 |
2.3556 |
3.9871 |
1.0821 |
4.6949 |
| 1.7614 |
1.7650 |
5.6694 |
4.3475 |
4.9663 |
| H6 |
2.4214 |
3.2254 |
1.0792 |
3.4533 |
1.7614 |
| 1.7706 |
4.3475 |
2.8478 |
3.9321 |
| H7 |
2.4116 |
3.1629 |
1.0787 |
4.2051 |
1.7650 |
1.7706 |
| 4.9663 |
3.9321 |
4.8138 |
| H8 |
3.9871 |
2.3556 |
4.6949 |
1.0821 |
5.6694 |
4.3475 |
4.9663 |
| 1.7614 |
1.7650 |
| H9 |
3.2254 |
2.4214 |
3.4533 |
1.0792 |
4.3475 |
2.8478 |
3.9321 |
1.7614 |
| 1.7706 |
| H10 |
3.1629 |
2.4116 |
4.2051 |
1.0787 |
4.9663 |
3.9321 |
4.8138 |
1.7650 |
1.7706 |
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Maximum atom distance is 5.6694Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
S2 |
C4 |
103.432 |
|
S2 |
S1 |
C3 |
103.432 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H5 |
106.158 |
|
S1 |
C3 |
H6 |
111.162 |
|
S1 |
C3 |
H7 |
110.444 |
|
S2 |
C4 |
H8 |
106.158 |
|
S2 |
C4 |
H9 |
111.162 |
|
S2 |
C4 |
H10 |
110.444 |
|
H5 |
C3 |
H6 |
109.162 |
|
H5 |
C3 |
H7 |
109.536 |
|
H6 |
C3 |
H7 |
110.279 |
|
H8 |
C4 |
H9 |
109.162 |
|
H8 |
C4 |
H10 |
109.536 |
|
H9 |
C4 |
H10 |
110.279 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.