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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
B3PW91/3-21G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.8709 |
|
0.8709 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.7487 |
-0.8000 |
|
-0.8000 |
0.7487 |
0.0000 |
| C3 |
0.0000 |
-0.7487 |
-0.8000 |
|
-0.8000 |
-0.7487 |
0.0000 |
| H4 |
-0.9178 |
1.2542 |
-1.0838 |
|
-1.0838 |
1.2542 |
-0.9178 |
| H5 |
0.9178 |
1.2542 |
-1.0838 |
|
-1.0838 |
1.2542 |
0.9178 |
| H6 |
0.9178 |
-1.2542 |
-1.0838 |
|
-1.0838 |
-1.2542 |
0.9178 |
| H7 |
-0.9178 |
-1.2542 |
-1.0838 |
|
-1.0838 |
-1.2542 |
-0.9178 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
| S1 |
| 1.8310 |
1.8310 |
2.4973 |
2.4973 |
2.4973 |
2.4973 |
| C2 |
1.8310 |
|
1.4974 |
1.0855 |
1.0855 |
2.2214 |
2.2214 |
| C3 |
1.8310 |
1.4974 |
| 2.2214 |
2.2214 |
1.0855 |
1.0855 |
| H4 |
2.4973 |
1.0855 |
2.2214 |
| 1.8355 |
3.1083 |
2.5085 |
| H5 |
2.4973 |
1.0855 |
2.2214 |
1.8355 |
| 2.5085 |
3.1083 |
| H6 |
2.4973 |
2.2214 |
1.0855 |
3.1083 |
2.5085 |
| 1.8355 |
| H7 |
2.4973 |
2.2214 |
1.0855 |
2.5085 |
3.1083 |
1.8355 |
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Maximum atom distance is 3.1083Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C3 |
65.864 |
|
S1 |
C3 |
C2 |
65.864 |
|
C2 |
S1 |
C3 |
48.273 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H4 |
115.403 |
|
S1 |
C2 |
H5 |
115.403 |
|
S1 |
C3 |
H6 |
115.403 |
|
S1 |
C3 |
H7 |
115.403 |
|
C2 |
C3 |
H6 |
117.755 |
|
C2 |
C3 |
H7 |
117.755 |
|
C3 |
C2 |
H4 |
117.755 |
|
C3 |
C2 |
H5 |
117.755 |
|
H4 |
C2 |
H5 |
115.442 |
|
H6 |
C3 |
H7 |
115.442 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.