|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C2H4S (Thiirane)
1A1 C2V
1910171554
InChI=1S/C2H4S/c1-2-3-1/h1-2H2 INChIKey=VOVUARRWDCVURC-UHFFFAOYSA-N
B3PW91/6-31G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.9132 |
|
0.9132 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.7390 |
-0.8494 |
|
-0.8494 |
0.7390 |
0.0000 |
| C3 |
0.0000 |
-0.7390 |
-0.8494 |
|
-0.8494 |
-0.7390 |
0.0000 |
| H4 |
-0.9154 |
1.2614 |
-1.1044 |
|
-1.1044 |
1.2614 |
-0.9154 |
| H5 |
0.9154 |
1.2614 |
-1.1044 |
|
-1.1044 |
1.2614 |
0.9154 |
| H6 |
0.9154 |
-1.2614 |
-1.1044 |
|
-1.1044 |
-1.2614 |
0.9154 |
| H7 |
-0.9154 |
-1.2614 |
-1.1044 |
|
-1.1044 |
-1.2614 |
-0.9154 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
| S1 |
| 1.9112 |
1.9112 |
2.5495 |
2.5495 |
2.5495 |
2.5495 |
| C2 |
1.9112 |
|
1.4780 |
1.0844 |
1.0844 |
2.2146 |
2.2146 |
| C3 |
1.9112 |
1.4780 |
| 2.2146 |
2.2146 |
1.0844 |
1.0844 |
| H4 |
2.5495 |
1.0844 |
2.2146 |
| 1.8308 |
3.1171 |
2.5228 |
| H5 |
2.5495 |
1.0844 |
2.2146 |
1.8308 |
| 2.5228 |
3.1171 |
| H6 |
2.5495 |
2.2146 |
1.0844 |
3.1171 |
2.5228 |
| 1.8308 |
| H7 |
2.5495 |
2.2146 |
1.0844 |
2.5228 |
3.1171 |
1.8308 |
|
Maximum atom distance is 3.1171Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C3 |
67.253 |
|
S1 |
C3 |
C2 |
67.253 |
|
C2 |
S1 |
C3 |
45.494 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H4 |
113.776 |
|
S1 |
C2 |
H5 |
113.776 |
|
S1 |
C3 |
H6 |
113.776 |
|
S1 |
C3 |
H7 |
113.776 |
|
C2 |
C3 |
H6 |
118.800 |
|
C2 |
C3 |
H7 |
118.800 |
|
C3 |
C2 |
H4 |
118.800 |
|
C3 |
C2 |
H5 |
118.800 |
|
H4 |
C2 |
H5 |
115.164 |
|
H6 |
C3 |
H7 |
115.164 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.