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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 HSCH2SH (Methanedithiol)
1A C2
1910171554
InChI=1S/CH4S2/c2-1-3/h2-3H,1H2 INChIKey=INBDPOJZYZJUDA-UHFFFAOYSA-N
MP2/6-31G(2df,p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7843 |
|
0.0000 |
0.7843 |
0.0000 |
| S2 |
0.0000 |
1.5348 |
-0.1794 |
|
1.5346 |
-0.1794 |
-0.0268 |
| S3 |
0.0000 |
-1.5348 |
-0.1794 |
|
-1.5346 |
-0.1794 |
0.0268 |
| H4 |
0.8805 |
-0.0540 |
1.4238 |
|
-0.0386 |
1.4238 |
0.8813 |
| H5 |
-0.8805 |
0.0540 |
1.4238 |
|
0.0386 |
1.4238 |
-0.8813 |
| H6 |
1.0835 |
1.2409 |
-0.9057 |
|
1.2596 |
-0.9057 |
1.0617 |
| H7 |
-1.0835 |
-1.2409 |
-0.9057 |
|
-1.2596 |
-0.9057 |
-1.0617 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
| 1.8123 |
1.8123 |
1.0895 |
1.0895 |
2.3601 |
2.3601 |
| S2 |
1.8123 |
| 3.0696 |
2.4228 |
2.3534 |
1.3371 |
3.0669 |
| S3 |
1.8123 |
3.0696 |
| 2.3534 |
2.4228 |
3.0669 |
1.3371 |
| H4 |
1.0895 |
2.4228 |
2.3534 |
| 1.7643 |
2.6729 |
3.2699 |
| H5 |
1.0895 |
2.3534 |
2.4228 |
1.7643 |
| 3.2699 |
2.6729 |
| H6 |
2.3601 |
1.3371 |
3.0669 |
2.6729 |
3.2699 |
| 3.2948 |
| H7 |
2.3601 |
3.0669 |
1.3371 |
3.2699 |
2.6729 |
3.2948 |
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Maximum atom distance is 3.2948Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
S3 |
115.748 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H6 |
95.894 |
|
C1 |
S3 |
H7 |
95.894 |
|
S2 |
C1 |
H4 |
110.737 |
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S2 |
C1 |
H5 |
105.674 |
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S3 |
C1 |
H4 |
105.674 |
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S3 |
C1 |
H5 |
110.737 |
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H4 |
C1 |
H5 |
108.121 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.