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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
B3LYP/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 |
0.9232 |
|
0.9232 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.7387 |
-0.8605 |
|
-0.8605 |
0.7387 |
0.0000 |
| C3 |
0.0000 |
-0.7387 |
-0.8605 |
|
-0.8605 |
-0.7387 |
0.0000 |
| H4 |
-0.9150 |
1.2634 |
-1.1111 |
|
-1.1111 |
1.2634 |
-0.9150 |
| H5 |
0.9150 |
1.2634 |
-1.1111 |
|
-1.1111 |
1.2634 |
0.9150 |
| H6 |
0.9150 |
-1.2634 |
-1.1111 |
|
-1.1111 |
-1.2634 |
0.9150 |
| H7 |
-0.9150 |
-1.2634 |
-1.1111 |
|
-1.1111 |
-1.2634 |
-0.9150 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
| S1 |
| 1.9306 |
1.9306 |
2.5635 |
2.5635 |
2.5635 |
2.5635 |
| C2 |
1.9306 |
|
1.4774 |
1.0841 |
1.0841 |
2.2155 |
2.2155 |
| C3 |
1.9306 |
1.4774 |
| 2.2155 |
2.2155 |
1.0841 |
1.0841 |
| H4 |
2.5635 |
1.0841 |
2.2155 |
| 1.8300 |
3.1198 |
2.5268 |
| H5 |
2.5635 |
1.0841 |
2.2155 |
1.8300 |
| 2.5268 |
3.1198 |
| H6 |
2.5635 |
2.2155 |
1.0841 |
3.1198 |
2.5268 |
| 1.8300 |
| H7 |
2.5635 |
2.2155 |
1.0841 |
2.5268 |
3.1198 |
1.8300 |
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Maximum atom distance is 3.1198Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C3 |
67.503 |
|
S1 |
C3 |
C2 |
67.503 |
|
C2 |
S1 |
C3 |
44.994 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H4 |
113.499 |
|
S1 |
C2 |
H5 |
113.499 |
|
S1 |
C3 |
H6 |
113.499 |
|
S1 |
C3 |
H7 |
113.499 |
|
C2 |
C3 |
H6 |
118.945 |
|
C2 |
C3 |
H7 |
118.945 |
|
C3 |
C2 |
H4 |
118.945 |
|
C3 |
C2 |
H5 |
118.945 |
|
H4 |
C2 |
H5 |
115.131 |
|
H6 |
C3 |
H7 |
115.131 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.