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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
BLYP/6-31G
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.8151 |
|
0.0000 |
0.8151 |
0.0000 |
S2 |
0.0000 |
1.6309 |
-0.1890 |
|
1.6306 |
-0.1890 |
-0.0314 |
S3 |
0.0000 |
-1.6309 |
-0.1890 |
|
-1.6306 |
-0.1890 |
0.0314 |
H4 |
0.8966 |
-0.0578 |
1.4428 |
|
-0.0405 |
1.4428 |
0.8975 |
H5 |
-0.8966 |
0.0578 |
1.4428 |
|
0.0405 |
1.4428 |
-0.8975 |
H6 |
1.1959 |
1.3961 |
-0.8637 |
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1.4189 |
-0.8637 |
1.1689 |
H7 |
-1.1959 |
-1.3961 |
-0.8637 |
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-1.4189 |
-0.8637 |
-1.1689 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
S3 |
H4 |
H5 |
H6 |
H7 |
C1 |
| 1.9153 |
1.9153 |
1.0960 |
1.0960 |
2.4896 |
2.4896 |
S2 |
1.9153 |
| 3.2619 |
2.5137 |
2.4376 |
1.3930 |
3.3239 |
S3 |
1.9153 |
3.2619 |
| 2.4376 |
2.5137 |
3.3239 |
1.3930 |
H4 |
1.0960 |
2.5137 |
2.4376 |
| 1.7969 |
2.7429 |
3.3897 |
H5 |
1.0960 |
2.4376 |
2.5137 |
1.7969 |
| 3.3897 |
2.7429 |
H6 |
2.4896 |
1.3930 |
3.3239 |
2.7429 |
3.3897 |
| 3.6766 |
H7 |
2.4896 |
3.3239 |
1.3930 |
3.3897 |
2.7429 |
3.6766 |
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Maximum atom distance is 3.6766Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
C1 |
S3 |
116.759 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
S2 |
H6 |
96.337 |
|
C1 |
S3 |
H7 |
96.337 |
S2 |
C1 |
H4 |
110.191 |
|
S2 |
C1 |
H5 |
104.796 |
S3 |
C1 |
H4 |
104.796 |
|
S3 |
C1 |
H5 |
110.191 |
H4 |
C1 |
H5 |
110.122 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.