|
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
PBE1PBE/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 |
0.8636 |
|
0.8636 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.7400 |
-0.7930 |
|
-0.7930 |
0.7400 |
0.0000 |
| C3 |
0.0000 |
-0.7400 |
-0.7930 |
|
-0.7930 |
-0.7400 |
0.0000 |
| H4 |
-0.9154 |
1.2542 |
-1.0755 |
|
-1.0755 |
1.2542 |
-0.9154 |
| H5 |
0.9154 |
1.2542 |
-1.0755 |
|
-1.0755 |
1.2542 |
0.9154 |
| H6 |
0.9154 |
-1.2542 |
-1.0755 |
|
-1.0755 |
-1.2542 |
0.9154 |
| H7 |
-0.9154 |
-1.2542 |
-1.0755 |
|
-1.0755 |
-1.2542 |
-0.9154 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
| S1 |
| 1.8143 |
1.8143 |
2.4841 |
2.4841 |
2.4841 |
2.4841 |
| C2 |
1.8143 |
|
1.4799 |
1.0873 |
1.0873 |
2.2123 |
2.2123 |
| C3 |
1.8143 |
1.4799 |
| 2.2123 |
2.2123 |
1.0873 |
1.0873 |
| H4 |
2.4841 |
1.0873 |
2.2123 |
| 1.8308 |
3.1054 |
2.5084 |
| H5 |
2.4841 |
1.0873 |
2.2123 |
1.8308 |
| 2.5084 |
3.1054 |
| H6 |
2.4841 |
2.2123 |
1.0873 |
3.1054 |
2.5084 |
| 1.8308 |
| H7 |
2.4841 |
2.2123 |
1.0873 |
2.5084 |
3.1054 |
1.8308 |
|
Maximum atom distance is 3.1054Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C3 |
65.930 |
|
S1 |
C3 |
C2 |
65.930 |
|
C2 |
S1 |
C3 |
48.139 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H4 |
115.475 |
|
S1 |
C2 |
H5 |
115.475 |
|
S1 |
C3 |
H6 |
115.475 |
|
S1 |
C3 |
H7 |
115.475 |
|
C2 |
C3 |
H6 |
118.225 |
|
C2 |
C3 |
H7 |
118.225 |
|
C3 |
C2 |
H4 |
118.225 |
|
C3 |
C2 |
H5 |
118.225 |
|
H4 |
C2 |
H5 |
114.686 |
|
H6 |
C3 |
H7 |
114.686 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.