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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
MP3/6-31+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 |
0.7812 |
|
0.7810 |
0.0141 |
0.0000 |
| S2 |
0.0000 |
1.5422 |
-0.1798 |
|
-0.1798 |
-0.0032 |
1.5422 |
| S3 |
0.0000 |
-1.5422 |
-0.1798 |
|
-0.1798 |
-0.0032 |
-1.5422 |
| H4 |
0.8746 |
-0.0556 |
1.4226 |
|
1.4065 |
0.9001 |
-0.0556 |
| H5 |
-0.8746 |
0.0556 |
1.4226 |
|
1.4381 |
-0.8488 |
0.0556 |
| H6 |
1.0930 |
1.2636 |
-0.8894 |
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-0.9090 |
1.0767 |
1.2636 |
| H7 |
-1.0930 |
-1.2636 |
-0.8894 |
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-0.8695 |
-1.1089 |
-1.2636 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
| 1.8171 |
1.8171 |
1.0860 |
1.0860 |
2.3626 |
2.3626 |
| S2 |
1.8171 |
| 3.0845 |
2.4260 |
2.3542 |
1.3326 |
3.0937 |
| S3 |
1.8171 |
3.0845 |
| 2.3542 |
2.4260 |
3.0937 |
1.3326 |
| H4 |
1.0860 |
2.4260 |
2.3542 |
| 1.7527 |
2.6708 |
3.2674 |
| H5 |
1.0860 |
2.3542 |
2.4260 |
1.7527 |
| 3.2674 |
2.6708 |
| H6 |
2.3626 |
1.3326 |
3.0937 |
2.6708 |
3.2674 |
| 3.3414 |
| H7 |
2.3626 |
3.0937 |
1.3326 |
3.2674 |
2.6708 |
3.3414 |
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Maximum atom distance is 3.3414Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
S3 |
116.148 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H6 |
95.977 |
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C1 |
S3 |
H7 |
95.977 |
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S2 |
C1 |
H4 |
110.843 |
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S2 |
C1 |
H5 |
105.597 |
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S3 |
C1 |
H4 |
105.597 |
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S3 |
C1 |
H5 |
110.843 |
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H4 |
C1 |
H5 |
107.598 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.