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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
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.8712 |
|
0.8712 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.7409 |
-0.8024 |
|
-0.8024 |
0.7409 |
0.0000 |
| C3 |
0.0000 |
-0.7409 |
-0.8024 |
|
-0.8024 |
-0.7409 |
0.0000 |
| H4 |
-0.9141 |
1.2567 |
-1.0777 |
|
-1.0777 |
1.2567 |
-0.9141 |
| H5 |
0.9141 |
1.2567 |
-1.0777 |
|
-1.0777 |
1.2567 |
0.9141 |
| H6 |
0.9141 |
-1.2567 |
-1.0777 |
|
-1.0777 |
-1.2567 |
0.9141 |
| H7 |
-0.9141 |
-1.2567 |
-1.0777 |
|
-1.0777 |
-1.2567 |
-0.9141 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
| S1 |
| 1.8303 |
1.8303 |
2.4927 |
2.4927 |
2.4927 |
2.4927 |
| C2 |
1.8303 |
|
1.4818 |
1.0851 |
1.0851 |
2.2140 |
2.2140 |
| C3 |
1.8303 |
1.4818 |
| 2.2140 |
2.2140 |
1.0851 |
1.0851 |
| H4 |
2.4927 |
1.0851 |
2.2140 |
| 1.8283 |
3.1081 |
2.5135 |
| H5 |
2.4927 |
1.0851 |
2.2140 |
1.8283 |
| 2.5135 |
3.1081 |
| H6 |
2.4927 |
2.2140 |
1.0851 |
3.1081 |
2.5135 |
| 1.8283 |
| H7 |
2.4927 |
2.2140 |
1.0851 |
2.5135 |
3.1081 |
1.8283 |
|
Maximum atom distance is 3.1081Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C3 |
66.019 |
|
S1 |
C3 |
C2 |
66.019 |
|
C2 |
S1 |
C3 |
47.962 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H4 |
115.320 |
|
S1 |
C2 |
H5 |
115.320 |
|
S1 |
C3 |
H6 |
115.320 |
|
S1 |
C3 |
H7 |
115.320 |
|
C2 |
C3 |
H6 |
118.315 |
|
C2 |
C3 |
H7 |
118.315 |
|
C3 |
C2 |
H4 |
118.315 |
|
C3 |
C2 |
H5 |
118.315 |
|
H4 |
C2 |
H5 |
114.699 |
|
H6 |
C3 |
H7 |
114.699 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.