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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
PBE1PBE/6-31+G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7711 |
|
0.7710 |
0.0142 |
0.0000 |
| S2 |
0.0000 |
1.5482 |
-0.1789 |
|
-0.1788 |
-0.0033 |
1.5482 |
| S3 |
0.0000 |
-1.5482 |
-0.1789 |
|
-0.1788 |
-0.0033 |
-1.5482 |
| H4 |
0.8789 |
-0.0567 |
1.4172 |
|
1.4008 |
0.9048 |
-0.0567 |
| H5 |
-0.8789 |
0.0567 |
1.4172 |
|
1.4331 |
-0.8527 |
0.0567 |
| H6 |
1.1276 |
1.3008 |
-0.8689 |
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-0.8895 |
1.1115 |
1.3008 |
| H7 |
-1.1276 |
-1.3008 |
-0.8689 |
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-0.8480 |
-1.1434 |
-1.3008 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
| 1.8164 |
1.8164 |
1.0923 |
1.0923 |
2.3776 |
2.3776 |
| S2 |
1.8164 |
| 3.0965 |
2.4281 |
2.3547 |
1.3450 |
3.1408 |
| S3 |
1.8164 |
3.0965 |
| 2.3547 |
2.4281 |
3.1408 |
1.3450 |
| H4 |
1.0923 |
2.4281 |
2.3547 |
| 1.7614 |
2.6703 |
3.2863 |
| H5 |
1.0923 |
2.3547 |
2.4281 |
1.7614 |
| 3.2863 |
2.6703 |
| H6 |
2.3776 |
1.3450 |
3.1408 |
2.6703 |
3.2863 |
| 3.4430 |
| H7 |
2.3776 |
3.1408 |
1.3450 |
3.2863 |
2.6703 |
3.4430 |
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Maximum atom distance is 3.4430Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
S3 |
116.936 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H6 |
96.401 |
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C1 |
S3 |
H7 |
96.401 |
|
S2 |
C1 |
H4 |
110.706 |
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S2 |
C1 |
H5 |
105.374 |
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S3 |
C1 |
H4 |
105.374 |
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S3 |
C1 |
H5 |
110.706 |
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H4 |
C1 |
H5 |
107.470 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.