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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
CCSD(T)/TZVP
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0000 |
0.0000 |
0.8773 |
|
0.8773 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.7424 |
-0.8078 |
|
-0.8078 |
0.7424 |
0.0000 |
C3 |
0.0000 |
-0.7424 |
-0.8078 |
|
-0.8078 |
-0.7424 |
0.0000 |
H4 |
-0.9159 |
1.2500 |
-1.0859 |
|
-1.0859 |
1.2500 |
-0.9159 |
H5 |
0.9159 |
1.2500 |
-1.0859 |
|
-1.0859 |
1.2500 |
0.9159 |
H6 |
0.9159 |
-1.2500 |
-1.0859 |
|
-1.0859 |
-1.2500 |
0.9159 |
H7 |
-0.9159 |
-1.2500 |
-1.0859 |
|
-1.0859 |
-1.2500 |
-0.9159 |
Atom - Atom Distances (Å)
|
S1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
S1 |
| 1.8415 |
1.8415 |
2.5012 |
2.5012 |
2.5012 |
2.5012 |
C2 |
1.8415 |
|
1.4849 |
1.0835 |
1.0835 |
2.2105 |
2.2105 |
C3 |
1.8415 |
1.4849 |
| 2.2105 |
2.2105 |
1.0835 |
1.0835 |
H4 |
2.5012 |
1.0835 |
2.2105 |
| 1.8318 |
3.0993 |
2.5001 |
H5 |
2.5012 |
1.0835 |
2.2105 |
1.8318 |
| 2.5001 |
3.0993 |
H6 |
2.5012 |
2.2105 |
1.0835 |
3.0993 |
2.5001 |
| 1.8318 |
H7 |
2.5012 |
2.2105 |
1.0835 |
2.5001 |
3.0993 |
1.8318 |
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Maximum atom distance is 3.0993Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C2 |
C3 |
66.223 |
|
S1 |
C3 |
C2 |
66.223 |
C2 |
S1 |
C3 |
47.554 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C2 |
H4 |
115.072 |
|
S1 |
C2 |
H5 |
115.072 |
S1 |
C3 |
H6 |
115.072 |
|
S1 |
C3 |
H7 |
115.072 |
C2 |
C3 |
H6 |
117.937 |
|
C2 |
C3 |
H7 |
117.937 |
C3 |
C2 |
H4 |
117.937 |
|
C3 |
C2 |
H5 |
117.937 |
H4 |
C2 |
H5 |
115.421 |
|
H6 |
C3 |
H7 |
115.421 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.