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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
QCISD/6-31G*
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0000 |
1.0334 |
-0.5026 |
|
-0.4563 |
-0.2106 |
1.0334 |
S2 |
0.0000 |
-1.0334 |
-0.5026 |
|
-0.4563 |
-0.2106 |
-1.0334 |
C3 |
1.2073 |
1.4138 |
0.8069 |
|
1.2385 |
-0.7581 |
1.4138 |
C4 |
-1.2073 |
-1.4138 |
0.8069 |
|
0.2267 |
1.4343 |
-1.4138 |
H5 |
1.2972 |
2.5054 |
0.8450 |
|
1.3109 |
-0.8237 |
2.5054 |
H6 |
0.8654 |
1.0536 |
1.7819 |
|
1.9805 |
-0.0391 |
1.0536 |
H7 |
2.1831 |
0.9799 |
0.5728 |
|
1.4349 |
-1.7421 |
0.9799 |
H8 |
-1.2972 |
-2.5054 |
0.8450 |
|
0.2237 |
1.5319 |
-2.5054 |
H9 |
-0.8654 |
-1.0536 |
1.7819 |
|
1.2552 |
1.5324 |
-1.0536 |
H10 |
-2.1831 |
-0.9799 |
0.5728 |
|
-0.3947 |
2.2222 |
-0.9799 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
S1 |
| 2.0667 |
1.8212 |
3.0267 |
2.3803 |
2.4429 |
2.4341 |
4.0027 |
3.2129 |
3.1584 |
S2 |
2.0667 |
| 3.0267 |
1.8212 |
4.0027 |
3.2129 |
3.1584 |
2.3803 |
2.4429 |
2.4341 |
C3 |
1.8212 |
3.0267 |
| 3.7183 |
1.0960 |
1.0942 |
1.0932 |
4.6512 |
3.3667 |
4.1568 |
C4 |
3.0267 |
1.8212 |
3.7183 |
| 4.6512 |
3.3667 |
4.1568 |
1.0960 |
1.0942 |
1.0932 |
H5 |
2.3803 |
4.0027 |
1.0960 |
4.6512 |
| 1.7809 |
1.7849 |
5.6426 |
4.2686 |
4.9329 |
H6 |
2.4429 |
3.2129 |
1.0942 |
3.3667 |
1.7809 |
| 1.7898 |
4.2686 |
2.7269 |
3.8588 |
H7 |
2.4341 |
3.1584 |
1.0932 |
4.1568 |
1.7849 |
1.7898 |
| 4.9329 |
3.8588 |
4.7858 |
H8 |
4.0027 |
2.3803 |
4.6512 |
1.0960 |
5.6426 |
4.2686 |
4.9329 |
| 1.7809 |
1.7849 |
H9 |
3.2129 |
2.4429 |
3.3667 |
1.0942 |
4.2686 |
2.7269 |
3.8588 |
1.7809 |
| 1.7898 |
H10 |
3.1584 |
2.4341 |
4.1568 |
1.0932 |
4.9329 |
3.8588 |
4.7858 |
1.7849 |
1.7898 |
|
Maximum atom distance is 5.6426Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
C4 |
102.058 |
|
S2 |
S1 |
C3 |
102.058 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C3 |
H5 |
106.708 |
|
S1 |
C3 |
H6 |
111.393 |
S1 |
C3 |
H7 |
110.784 |
|
S2 |
C4 |
H8 |
106.708 |
S2 |
C4 |
H9 |
111.393 |
|
S2 |
C4 |
H10 |
110.784 |
H5 |
C3 |
H6 |
108.813 |
|
H5 |
C3 |
H7 |
109.239 |
H6 |
C3 |
H7 |
109.817 |
|
H8 |
C4 |
H9 |
108.813 |
H8 |
C4 |
H10 |
109.239 |
|
H9 |
C4 |
H10 |
109.817 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.