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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
B2PLYP=FULL/6-311G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7714 |
|
0.0000 |
0.7714 |
0.0000 |
| S2 |
0.0000 |
1.5552 |
-0.1797 |
|
1.5549 |
-0.1797 |
-0.0296 |
| S3 |
0.0000 |
-1.5552 |
-0.1797 |
|
-1.5549 |
-0.1797 |
0.0296 |
| H4 |
0.8761 |
-0.0549 |
1.4140 |
|
-0.0382 |
1.4140 |
0.8770 |
| H5 |
-0.8761 |
0.0549 |
1.4140 |
|
0.0382 |
1.4140 |
-0.8770 |
| H6 |
1.1416 |
1.3158 |
-0.8528 |
|
1.3373 |
-0.8528 |
1.1164 |
| H7 |
-1.1416 |
-1.3158 |
-0.8528 |
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-1.3373 |
-0.8528 |
-1.1164 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
| 1.8230 |
1.8230 |
1.0879 |
1.0879 |
2.3818 |
2.3818 |
| S2 |
1.8230 |
| 3.1103 |
2.4290 |
2.3576 |
1.3467 |
3.1621 |
| S3 |
1.8230 |
3.1103 |
| 2.3576 |
2.4290 |
3.1621 |
1.3467 |
| H4 |
1.0879 |
2.4290 |
2.3576 |
| 1.7557 |
2.6623 |
3.2863 |
| H5 |
1.0879 |
2.3576 |
2.4290 |
1.7557 |
| 3.2863 |
2.6623 |
| H6 |
2.3818 |
1.3467 |
3.1621 |
2.6623 |
3.2863 |
| 3.4841 |
| H7 |
2.3818 |
3.1621 |
1.3467 |
3.2863 |
2.6623 |
3.4841 |
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Maximum atom distance is 3.4841Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
S3 |
117.098 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H6 |
96.267 |
|
C1 |
S3 |
H7 |
96.267 |
|
S2 |
C1 |
H4 |
110.563 |
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S2 |
C1 |
H5 |
105.375 |
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S3 |
C1 |
H4 |
105.375 |
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S3 |
C1 |
H5 |
110.563 |
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H4 |
C1 |
H5 |
107.593 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.