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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
HF/6-311+G(3df,2p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7725 |
|
0.0000 |
0.7725 |
0.0000 |
| S2 |
0.0000 |
1.5367 |
-0.1777 |
|
1.5365 |
-0.1777 |
-0.0290 |
| S3 |
0.0000 |
-1.5367 |
-0.1777 |
|
-1.5365 |
-0.1777 |
0.0290 |
| H4 |
0.8709 |
-0.0490 |
1.4066 |
|
-0.0325 |
1.4066 |
0.8717 |
| H5 |
-0.8709 |
0.0490 |
1.4066 |
|
0.0325 |
1.4066 |
-0.8717 |
| H6 |
1.1032 |
1.3168 |
-0.8802 |
|
1.3374 |
-0.8802 |
1.0781 |
| H7 |
-1.1032 |
-1.3168 |
-0.8802 |
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-1.3374 |
-0.8802 |
-1.0781 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
| 1.8068 |
1.8068 |
1.0784 |
1.0784 |
2.3838 |
2.3838 |
| S2 |
1.8068 |
| 3.0735 |
2.4048 |
2.3414 |
1.3262 |
3.1390 |
| S3 |
1.8068 |
3.0735 |
| 2.3414 |
2.4048 |
3.1390 |
1.3262 |
| H4 |
1.0784 |
2.4048 |
2.3414 |
| 1.7446 |
2.6737 |
3.2762 |
| H5 |
1.0784 |
2.3414 |
2.4048 |
1.7446 |
| 3.2762 |
2.6737 |
| H6 |
2.3838 |
1.3262 |
3.1390 |
2.6737 |
3.2762 |
| 3.4357 |
| H7 |
2.3838 |
3.1390 |
1.3262 |
3.2762 |
2.6737 |
3.4357 |
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Maximum atom distance is 3.4357Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
S3 |
116.538 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H6 |
97.906 |
|
C1 |
S3 |
H7 |
97.906 |
|
S2 |
C1 |
H4 |
110.357 |
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S2 |
C1 |
H5 |
105.699 |
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S3 |
C1 |
H4 |
105.699 |
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S3 |
C1 |
H5 |
110.357 |
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H4 |
C1 |
H5 |
107.976 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.