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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 C2H4S (Thiirane)
1A1 C2V
1910171554
InChI=1S/C2H4S/c1-2-3-1/h1-2H2 INChIKey=VOVUARRWDCVURC-UHFFFAOYSA-N
HSEh1PBE/6-31G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.8636 |
|
0.8636 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.7397 |
-0.7934 |
|
-0.7934 |
0.7397 |
0.0000 |
| C3 |
0.0000 |
-0.7397 |
-0.7934 |
|
-0.7934 |
-0.7397 |
0.0000 |
| H4 |
-0.9152 |
1.2531 |
-1.0744 |
|
-1.0744 |
1.2531 |
-0.9152 |
| H5 |
0.9152 |
1.2531 |
-1.0744 |
|
-1.0744 |
1.2531 |
0.9152 |
| H6 |
0.9152 |
-1.2531 |
-1.0744 |
|
-1.0744 |
-1.2531 |
0.9152 |
| H7 |
-0.9152 |
-1.2531 |
-1.0744 |
|
-1.0744 |
-1.2531 |
-0.9152 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
| S1 |
| 1.8146 |
1.8146 |
2.4827 |
2.4827 |
2.4827 |
2.4827 |
| C2 |
1.8146 |
|
1.4793 |
1.0864 |
1.0864 |
2.2108 |
2.2108 |
| C3 |
1.8146 |
1.4793 |
| 2.2108 |
2.2108 |
1.0864 |
1.0864 |
| H4 |
2.4827 |
1.0864 |
2.2108 |
| 1.8305 |
3.1036 |
2.5063 |
| H5 |
2.4827 |
1.0864 |
2.2108 |
1.8305 |
| 2.5063 |
3.1036 |
| H6 |
2.4827 |
2.2108 |
1.0864 |
3.1036 |
2.5063 |
| 1.8305 |
| H7 |
2.4827 |
2.2108 |
1.0864 |
2.5063 |
3.1036 |
1.8305 |
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Maximum atom distance is 3.1036Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C3 |
65.945 |
|
S1 |
C3 |
C2 |
65.945 |
|
C2 |
S1 |
C3 |
48.110 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H4 |
115.393 |
|
S1 |
C2 |
H5 |
115.393 |
|
S1 |
C3 |
H6 |
115.393 |
|
S1 |
C3 |
H7 |
115.393 |
|
C2 |
C3 |
H6 |
118.205 |
|
C2 |
C3 |
H7 |
118.205 |
|
C3 |
C2 |
H4 |
118.205 |
|
C3 |
C2 |
H5 |
118.205 |
|
H4 |
C2 |
H5 |
114.800 |
|
H6 |
C3 |
H7 |
114.800 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.