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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
CCSD(T)/aug-cc-pVQZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7856 |
|
0.7855 |
0.0138 |
0.0000 |
| S2 |
0.0000 |
1.5366 |
-0.1798 |
|
-0.1798 |
-0.0032 |
1.5366 |
| S3 |
0.0000 |
-1.5366 |
-0.1798 |
|
-0.1798 |
-0.0032 |
-1.5366 |
| H4 |
0.8808 |
-0.0527 |
1.4231 |
|
1.4073 |
0.9057 |
-0.0527 |
| H5 |
-0.8808 |
0.0527 |
1.4231 |
|
1.4384 |
-0.8556 |
0.0527 |
| H6 |
1.0917 |
1.2488 |
-0.9035 |
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-0.9226 |
1.0756 |
1.2488 |
| H7 |
-1.0917 |
-1.2488 |
-0.9035 |
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-0.8841 |
-1.1074 |
-1.2488 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
| 1.8147 |
1.8147 |
1.0886 |
1.0886 |
2.3674 |
2.3674 |
| S2 |
1.8147 |
| 3.0731 |
2.4230 |
2.3552 |
1.3410 |
3.0780 |
| S3 |
1.8147 |
3.0731 |
| 2.3552 |
2.4230 |
3.0780 |
1.3410 |
| H4 |
1.0886 |
2.4230 |
2.3552 |
| 1.7648 |
2.6742 |
3.2764 |
| H5 |
1.0886 |
2.3552 |
2.4230 |
1.7648 |
| 3.2764 |
2.6742 |
| H6 |
2.3674 |
1.3410 |
3.0780 |
2.6742 |
3.2764 |
| 3.3174 |
| H7 |
2.3674 |
3.0780 |
1.3410 |
3.2764 |
2.6742 |
3.3174 |
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Maximum atom distance is 3.3174Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
S3 |
115.717 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H6 |
96.053 |
|
C1 |
S3 |
H7 |
96.053 |
|
S2 |
C1 |
H4 |
110.642 |
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S2 |
C1 |
H5 |
105.697 |
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S3 |
C1 |
H4 |
105.697 |
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S3 |
C1 |
H5 |
110.642 |
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H4 |
C1 |
H5 |
108.311 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.