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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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Geometry for HSCH2SH (Methanedithiol)
1A C2
1910171554
InChI=1S/CH4S2/c2-1-3/h2-3H,1H2 INChIKey=INBDPOJZYZJUDA-UHFFFAOYSA-N
B3LYP/LANL2DZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.8068 |
|
0.0000 |
0.8068 |
0.0000 |
| S2 |
0.0000 |
1.6054 |
-0.1870 |
|
1.6051 |
-0.1870 |
-0.0310 |
| S3 |
0.0000 |
-1.6054 |
-0.1870 |
|
-1.6051 |
-0.1870 |
0.0310 |
| H4 |
0.8888 |
-0.0553 |
1.4363 |
|
-0.0381 |
1.4363 |
0.8897 |
| H5 |
-0.8888 |
0.0553 |
1.4363 |
|
0.0381 |
1.4363 |
-0.8897 |
| H6 |
1.1790 |
1.3783 |
-0.8646 |
|
1.4009 |
-0.8646 |
1.1521 |
| H7 |
-1.1790 |
-1.3783 |
-0.8646 |
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-1.4009 |
-0.8646 |
-1.1521 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
| 1.8881 |
1.8881 |
1.0905 |
1.0905 |
2.4664 |
2.4664 |
| S2 |
1.8881 |
| 3.2109 |
2.4866 |
2.4141 |
1.3787 |
3.2790 |
| S3 |
1.8881 |
3.2109 |
| 2.4141 |
2.4866 |
3.2790 |
1.3787 |
| H4 |
1.0905 |
2.4866 |
2.4141 |
| 1.7810 |
2.7265 |
3.3645 |
| H5 |
1.0905 |
2.4141 |
2.4866 |
1.7810 |
| 3.3645 |
2.7265 |
| H6 |
2.4664 |
1.3787 |
3.2790 |
2.7265 |
3.3645 |
| 3.6275 |
| H7 |
2.4664 |
3.2790 |
1.3787 |
3.3645 |
2.7265 |
3.6275 |
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Maximum atom distance is 3.6275Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
S3 |
116.485 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H6 |
96.812 |
|
C1 |
S3 |
H7 |
96.812 |
|
S2 |
C1 |
H4 |
110.301 |
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S2 |
C1 |
H5 |
105.111 |
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S3 |
C1 |
H4 |
105.111 |
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S3 |
C1 |
H5 |
110.301 |
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H4 |
C1 |
H5 |
109.483 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.