|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3SSCH3 (Disulfide, dimethyl)
1A C2
1910171554
InChI=1S/C2H6S2/c1-3-4-2/h1-2H3 INChIKey=WQOXQRCZOLPYPM-UHFFFAOYSA-N
B3LYP/CEP-121G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
1.1270 |
-0.5031 |
|
-0.4508 |
-0.2235 |
1.1270 |
| S2 |
0.0000 |
-1.1270 |
-0.5031 |
|
-0.4508 |
-0.2235 |
-1.1270 |
| C3 |
1.3233 |
1.4984 |
0.8161 |
|
1.3191 |
-0.8229 |
1.4984 |
| C4 |
-1.3233 |
-1.4984 |
0.8161 |
|
0.1433 |
1.5481 |
-1.4984 |
| H5 |
1.4316 |
2.5885 |
0.8235 |
|
1.3738 |
-0.9167 |
2.5885 |
| H6 |
0.9940 |
1.1492 |
1.7977 |
|
2.0521 |
-0.0918 |
1.1492 |
| H7 |
2.2668 |
1.0280 |
0.5322 |
|
1.4838 |
-1.7943 |
1.0280 |
| H8 |
-1.4316 |
-2.5885 |
0.8235 |
|
0.1017 |
1.6485 |
-2.5885 |
| H9 |
-0.9940 |
-1.1492 |
1.7977 |
|
1.1689 |
1.6892 |
-1.1492 |
| H10 |
-2.2668 |
-1.0280 |
0.5322 |
|
-0.5303 |
2.2672 |
-1.0280 |
Atom - Atom Distances (Å)
| |
S1 |
S2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 2.2541 |
1.9051 |
3.2225 |
2.4383 |
2.5065 |
2.4940 |
4.1970 |
3.3857 |
3.2945 |
| S2 |
2.2541 |
| 3.2225 |
1.9051 |
4.1970 |
3.3857 |
3.2945 |
2.4383 |
2.5065 |
2.4940 |
| C3 |
1.9051 |
3.2225 |
| 3.9982 |
1.0954 |
1.0926 |
1.0918 |
4.9287 |
3.6529 |
4.3991 |
| C4 |
3.2225 |
1.9051 |
3.9982 |
| 4.9287 |
3.6529 |
4.3991 |
1.0954 |
1.0926 |
1.0918 |
| H5 |
2.4383 |
4.1970 |
1.0954 |
4.9287 |
| 1.7922 |
1.7937 |
5.9160 |
4.5610 |
5.1809 |
| H6 |
2.5065 |
3.3857 |
1.0926 |
3.6529 |
1.7922 |
| 1.7989 |
4.5610 |
3.0389 |
4.1200 |
| H7 |
2.4940 |
3.2945 |
1.0918 |
4.3991 |
1.7937 |
1.7989 |
| 5.1809 |
4.1200 |
4.9779 |
| H8 |
4.1970 |
2.4383 |
4.9287 |
1.0954 |
5.9160 |
4.5610 |
5.1809 |
| 1.7922 |
1.7937 |
| H9 |
3.3857 |
2.5065 |
3.6529 |
1.0926 |
4.5610 |
3.0389 |
4.1200 |
1.7922 |
| 1.7989 |
| H10 |
3.2945 |
2.4940 |
4.3991 |
1.0918 |
5.1809 |
4.1200 |
4.9779 |
1.7937 |
1.7989 |
|
Maximum atom distance is 5.9160Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
S2 |
C4 |
101.242 |
|
S2 |
S1 |
C3 |
101.242 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H5 |
105.507 |
|
S1 |
C3 |
H6 |
110.515 |
|
S1 |
C3 |
H7 |
109.640 |
|
S2 |
C4 |
H8 |
105.507 |
|
S2 |
C4 |
H9 |
110.515 |
|
S2 |
C4 |
H10 |
109.640 |
|
H5 |
C3 |
H6 |
109.985 |
|
H5 |
C3 |
H7 |
110.186 |
|
H6 |
C3 |
H7 |
110.876 |
|
H8 |
C4 |
H9 |
109.985 |
|
H8 |
C4 |
H10 |
110.186 |
|
H9 |
C4 |
H10 |
110.876 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.