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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
BLYP/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 |
0.7789 |
|
0.7788 |
0.0146 |
0.0000 |
| S2 |
0.0000 |
1.5889 |
-0.1819 |
|
-0.1819 |
-0.0034 |
1.5889 |
| S3 |
0.0000 |
-1.5889 |
-0.1819 |
|
-0.1819 |
-0.0034 |
-1.5889 |
| H4 |
0.8879 |
-0.0598 |
1.4226 |
|
1.4057 |
0.9144 |
-0.0598 |
| H5 |
-0.8879 |
0.0598 |
1.4226 |
|
1.4390 |
-0.8611 |
0.0598 |
| H6 |
1.1641 |
1.3639 |
-0.8489 |
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-0.8705 |
1.1480 |
1.3639 |
| H7 |
-1.1641 |
-1.3639 |
-0.8489 |
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-0.8270 |
-1.1798 |
-1.3639 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
| 1.8568 |
1.8568 |
1.0983 |
1.0983 |
2.4218 |
2.4218 |
| S2 |
1.8568 |
| 3.1777 |
2.4659 |
2.3877 |
1.3604 |
3.2433 |
| S3 |
1.8568 |
3.1777 |
| 2.3877 |
2.4659 |
3.2433 |
1.3604 |
| H4 |
1.0983 |
2.4659 |
2.3877 |
| 1.7798 |
2.6950 |
3.3273 |
| H5 |
1.0983 |
2.3877 |
2.4659 |
1.7798 |
| 3.3273 |
2.6950 |
| H6 |
2.4218 |
1.3604 |
3.2433 |
2.6950 |
3.3273 |
| 3.5863 |
| H7 |
2.4218 |
3.2433 |
1.3604 |
3.3273 |
2.6950 |
3.5863 |
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Maximum atom distance is 3.5863Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
S3 |
117.676 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H6 |
96.443 |
|
C1 |
S3 |
H7 |
96.443 |
|
S2 |
C1 |
H4 |
110.478 |
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S2 |
C1 |
H5 |
104.874 |
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S3 |
C1 |
H4 |
104.874 |
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S3 |
C1 |
H5 |
110.478 |
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H4 |
C1 |
H5 |
108.241 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.