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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/aug-cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7860 |
|
0.0000 |
0.7860 |
0.0000 |
| S2 |
0.0000 |
1.5560 |
-0.1810 |
|
1.5557 |
-0.1810 |
-0.0285 |
| S3 |
0.0000 |
-1.5560 |
-0.1810 |
|
-1.5557 |
-0.1810 |
0.0285 |
| H4 |
0.8869 |
-0.0542 |
1.4270 |
|
-0.0380 |
1.4270 |
0.8877 |
| H5 |
-0.8869 |
0.0542 |
1.4270 |
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0.0380 |
1.4270 |
-0.8877 |
| H6 |
1.1214 |
1.2911 |
-0.8897 |
|
1.3115 |
-0.8897 |
1.0975 |
| H7 |
-1.1214 |
-1.2911 |
-0.8897 |
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-1.3115 |
-0.8897 |
-1.0975 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
| 1.8319 |
1.8319 |
1.0957 |
1.0957 |
2.3942 |
2.3942 |
| S2 |
1.8319 |
| 3.1119 |
2.4423 |
2.3722 |
1.3527 |
3.1410 |
| S3 |
1.8319 |
3.1119 |
| 2.3722 |
2.4423 |
3.1410 |
1.3527 |
| H4 |
1.0957 |
2.4423 |
2.3722 |
| 1.7771 |
2.6892 |
3.3061 |
| H5 |
1.0957 |
2.3722 |
2.4423 |
1.7771 |
| 3.3061 |
2.6892 |
| H6 |
2.3942 |
1.3527 |
3.1410 |
2.6892 |
3.3061 |
| 3.4202 |
| H7 |
2.3942 |
3.1410 |
1.3527 |
3.3061 |
2.6892 |
3.4202 |
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Maximum atom distance is 3.4202Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
S3 |
116.284 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H6 |
96.330 |
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C1 |
S3 |
H7 |
96.330 |
|
S2 |
C1 |
H4 |
110.539 |
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S2 |
C1 |
H5 |
105.474 |
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S3 |
C1 |
H4 |
105.474 |
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S3 |
C1 |
H5 |
110.539 |
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H4 |
C1 |
H5 |
108.382 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.