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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
PBEPBE/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 |
0.7770 |
|
0.0000 |
0.7770 |
0.0000 |
| S2 |
0.0000 |
1.5568 |
-0.1787 |
|
1.5565 |
-0.1787 |
-0.0282 |
| S3 |
0.0000 |
-1.5568 |
-0.1787 |
|
-1.5565 |
-0.1787 |
0.0282 |
| H4 |
0.8877 |
-0.0600 |
1.4231 |
|
-0.0439 |
1.4231 |
0.8887 |
| H5 |
-0.8877 |
0.0600 |
1.4231 |
|
0.0439 |
1.4231 |
-0.8887 |
| H6 |
1.1198 |
1.2865 |
-0.8941 |
|
1.3066 |
-0.8941 |
1.0963 |
| H7 |
-1.1198 |
-1.2865 |
-0.8941 |
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-1.3066 |
-0.8941 |
-1.0963 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
| 1.8267 |
1.8267 |
1.0996 |
1.0996 |
2.3878 |
2.3878 |
| S2 |
1.8267 |
| 3.1136 |
2.4429 |
2.3652 |
1.3560 |
3.1385 |
| S3 |
1.8267 |
3.1136 |
| 2.3652 |
2.4429 |
3.1385 |
1.3560 |
| H4 |
1.0996 |
2.4429 |
2.3652 |
| 1.7795 |
2.6900 |
3.3021 |
| H5 |
1.0996 |
2.3652 |
2.4429 |
1.7795 |
| 3.3021 |
2.6900 |
| H6 |
2.3878 |
1.3560 |
3.1385 |
2.6900 |
3.3021 |
| 3.4112 |
| H7 |
2.3878 |
3.1385 |
1.3560 |
3.3021 |
2.6900 |
3.4112 |
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Maximum atom distance is 3.4112Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
S3 |
116.909 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H6 |
96.094 |
|
C1 |
S3 |
H7 |
96.094 |
|
S2 |
C1 |
H4 |
110.727 |
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S2 |
C1 |
H5 |
105.124 |
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S3 |
C1 |
H4 |
105.124 |
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S3 |
C1 |
H5 |
110.727 |
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H4 |
C1 |
H5 |
108.028 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.