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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
QCISD/cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7855 |
|
0.0000 |
0.7855 |
0.0000 |
| S2 |
0.0000 |
1.5555 |
-0.1813 |
|
1.5552 |
-0.1813 |
-0.0279 |
| S3 |
0.0000 |
-1.5555 |
-0.1813 |
|
-1.5552 |
-0.1813 |
0.0279 |
| H4 |
0.8896 |
-0.0556 |
1.4346 |
|
-0.0396 |
1.4346 |
0.8904 |
| H5 |
-0.8896 |
0.0556 |
1.4346 |
|
0.0396 |
1.4346 |
-0.8904 |
| H6 |
1.1159 |
1.2730 |
-0.8907 |
|
1.2929 |
-0.8907 |
1.0929 |
| H7 |
-1.1159 |
-1.2730 |
-0.8907 |
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-1.2929 |
-0.8907 |
-1.0929 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
| 1.8314 |
1.8314 |
1.1026 |
1.1026 |
2.3823 |
2.3823 |
| S2 |
1.8314 |
| 3.1110 |
2.4491 |
2.3774 |
1.3521 |
3.1223 |
| S3 |
1.8314 |
3.1110 |
| 2.3774 |
2.4491 |
3.1223 |
1.3521 |
| H4 |
1.1026 |
2.4491 |
2.3774 |
| 1.7826 |
2.6877 |
3.3032 |
| H5 |
1.1026 |
2.3774 |
2.4491 |
1.7826 |
| 3.3032 |
2.6877 |
| H6 |
2.3823 |
1.3521 |
3.1223 |
2.6877 |
3.3032 |
| 3.3857 |
| H7 |
2.3823 |
3.1223 |
1.3521 |
3.3032 |
2.6877 |
3.3857 |
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Maximum atom distance is 3.3857Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
S3 |
116.278 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H6 |
95.712 |
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C1 |
S3 |
H7 |
95.712 |
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S2 |
C1 |
H4 |
110.708 |
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S2 |
C1 |
H5 |
105.541 |
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S3 |
C1 |
H4 |
105.541 |
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S3 |
C1 |
H5 |
110.708 |
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H4 |
C1 |
H5 |
107.867 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.