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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
mPW1PW91/3-21G*
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0000 |
1.0217 |
-0.5027 |
|
-0.4509 |
-0.2222 |
1.0217 |
S2 |
0.0000 |
-1.0217 |
-0.5027 |
|
-0.4509 |
-0.2222 |
-1.0217 |
C3 |
1.2038 |
1.4192 |
0.8086 |
|
1.2574 |
-0.7224 |
1.4192 |
C4 |
-1.2038 |
-1.4192 |
0.8086 |
|
0.1932 |
1.4372 |
-1.4192 |
H5 |
1.3115 |
2.5088 |
0.8163 |
|
1.3120 |
-0.8156 |
2.5088 |
H6 |
0.8444 |
1.0902 |
1.7858 |
|
1.9751 |
0.0319 |
1.0902 |
H7 |
2.1700 |
0.9615 |
0.5896 |
|
1.4881 |
-1.6859 |
0.9615 |
H8 |
-1.3115 |
-2.5088 |
0.8163 |
|
0.1526 |
1.5373 |
-2.5088 |
H9 |
-0.8444 |
-1.0902 |
1.7858 |
|
1.2287 |
1.5468 |
-1.0902 |
H10 |
-2.1700 |
-0.9615 |
0.5896 |
|
-0.4303 |
2.2071 |
-0.9615 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
S1 |
| 2.0434 |
1.8239 |
3.0210 |
2.3814 |
2.4403 |
2.4302 |
3.9905 |
3.2265 |
3.1361 |
S2 |
2.0434 |
| 3.0210 |
1.8239 |
3.9905 |
3.2265 |
3.1361 |
2.3814 |
2.4403 |
2.4302 |
C3 |
1.8239 |
3.0210 |
| 3.7220 |
1.0949 |
1.0920 |
1.0914 |
4.6643 |
3.3834 |
4.1350 |
C4 |
3.0210 |
1.8239 |
3.7220 |
| 4.6643 |
3.3834 |
4.1350 |
1.0949 |
1.0920 |
1.0914 |
H5 |
2.3814 |
3.9905 |
1.0949 |
4.6643 |
| 1.7805 |
1.7840 |
5.6618 |
4.3059 |
4.9208 |
H6 |
2.4403 |
3.2265 |
1.0920 |
3.3834 |
1.7805 |
| 1.7902 |
4.3059 |
2.7580 |
3.8376 |
H7 |
2.4302 |
3.1361 |
1.0914 |
4.1350 |
1.7840 |
1.7902 |
| 4.9208 |
3.8376 |
4.7469 |
H8 |
3.9905 |
2.3814 |
4.6643 |
1.0949 |
5.6618 |
4.3059 |
4.9208 |
| 1.7805 |
1.7840 |
H9 |
3.2265 |
2.4403 |
3.3834 |
1.0920 |
4.3059 |
2.7580 |
3.8376 |
1.7805 |
| 1.7902 |
H10 |
3.1361 |
2.4302 |
4.1350 |
1.0914 |
4.9208 |
3.8376 |
4.7469 |
1.7840 |
1.7902 |
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Maximum atom distance is 5.6618Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
C4 |
102.590 |
|
S2 |
S1 |
C3 |
102.590 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C3 |
H5 |
106.675 |
|
S1 |
C3 |
H6 |
111.133 |
S1 |
C3 |
H7 |
110.406 |
|
S2 |
C4 |
H8 |
106.675 |
S2 |
C4 |
H9 |
111.133 |
|
S2 |
C4 |
H10 |
110.406 |
H5 |
C3 |
H6 |
109.017 |
|
H5 |
C3 |
H7 |
109.373 |
H6 |
C3 |
H7 |
110.154 |
|
H8 |
C4 |
H9 |
109.017 |
H8 |
C4 |
H10 |
109.373 |
|
H9 |
C4 |
H10 |
110.154 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.