|
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
PBEPBE/6-31+G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.8733 |
|
0.8733 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.7456 |
-0.8028 |
|
-0.8028 |
0.7456 |
0.0000 |
| C3 |
0.0000 |
-0.7456 |
-0.8028 |
|
-0.8028 |
-0.7456 |
0.0000 |
| H4 |
-0.9225 |
1.2643 |
-1.0849 |
|
-1.0849 |
1.2643 |
-0.9225 |
| H5 |
0.9225 |
1.2643 |
-1.0849 |
|
-1.0849 |
1.2643 |
0.9225 |
| H6 |
0.9225 |
-1.2643 |
-1.0849 |
|
-1.0849 |
-1.2643 |
0.9225 |
| H7 |
-0.9225 |
-1.2643 |
-1.0849 |
|
-1.0849 |
-1.2643 |
-0.9225 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
| S1 |
| 1.8345 |
1.8345 |
2.5069 |
2.5069 |
2.5069 |
2.5069 |
| C2 |
1.8345 |
|
1.4913 |
1.0953 |
1.0953 |
2.2295 |
2.2295 |
| C3 |
1.8345 |
1.4913 |
| 2.2295 |
2.2295 |
1.0953 |
1.0953 |
| H4 |
2.5069 |
1.0953 |
2.2295 |
| 1.8450 |
3.1303 |
2.5287 |
| H5 |
2.5069 |
1.0953 |
2.2295 |
1.8450 |
| 2.5287 |
3.1303 |
| H6 |
2.5069 |
2.2295 |
1.0953 |
3.1303 |
2.5287 |
| 1.8450 |
| H7 |
2.5069 |
2.2295 |
1.0953 |
2.5287 |
3.1303 |
1.8450 |
|
Maximum atom distance is 3.1303Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C3 |
66.017 |
|
S1 |
C3 |
C2 |
66.017 |
|
C2 |
S1 |
C3 |
47.965 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H4 |
115.330 |
|
S1 |
C2 |
H5 |
115.330 |
|
S1 |
C3 |
H6 |
115.330 |
|
S1 |
C3 |
H7 |
115.330 |
|
C2 |
C3 |
H6 |
118.266 |
|
C2 |
C3 |
H7 |
118.266 |
|
C3 |
C2 |
H4 |
118.266 |
|
C3 |
C2 |
H5 |
118.266 |
|
H4 |
C2 |
H5 |
114.756 |
|
H6 |
C3 |
H7 |
114.756 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.