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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
wB97X-D/CEP-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 |
0.9123 |
|
0.9123 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.7510 |
-0.8468 |
|
-0.8468 |
0.7510 |
0.0000 |
C3 |
0.0000 |
-0.7510 |
-0.8468 |
|
-0.8468 |
-0.7510 |
0.0000 |
H4 |
-0.9206 |
1.2728 |
-1.1088 |
|
-1.1088 |
1.2728 |
-0.9206 |
H5 |
0.9206 |
1.2728 |
-1.1088 |
|
-1.1088 |
1.2728 |
0.9206 |
H6 |
0.9206 |
-1.2728 |
-1.1088 |
|
-1.1088 |
-1.2728 |
0.9206 |
H7 |
-0.9206 |
-1.2728 |
-1.1088 |
|
-1.1088 |
-1.2728 |
-0.9206 |
Atom - Atom Distances (Å)
|
S1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
S1 |
| 1.9127 |
1.9127 |
2.5598 |
2.5598 |
2.5598 |
2.5598 |
C2 |
1.9127 |
|
1.5019 |
1.0902 |
1.0902 |
2.2387 |
2.2387 |
C3 |
1.9127 |
1.5019 |
| 2.2387 |
2.2387 |
1.0902 |
1.0902 |
H4 |
2.5598 |
1.0902 |
2.2387 |
| 1.8412 |
3.1417 |
2.5457 |
H5 |
2.5598 |
1.0902 |
2.2387 |
1.8412 |
| 2.5457 |
3.1417 |
H6 |
2.5598 |
2.2387 |
1.0902 |
3.1417 |
2.5457 |
| 1.8412 |
H7 |
2.5598 |
2.2387 |
1.0902 |
2.5457 |
3.1417 |
1.8412 |
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Maximum atom distance is 3.1417Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C2 |
C3 |
66.882 |
|
S1 |
C3 |
C2 |
66.882 |
C2 |
S1 |
C3 |
46.235 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C2 |
H4 |
114.138 |
|
S1 |
C2 |
H5 |
114.138 |
S1 |
C3 |
H6 |
114.138 |
|
S1 |
C3 |
H7 |
114.138 |
C2 |
C3 |
H6 |
118.601 |
|
C2 |
C3 |
H7 |
118.601 |
C3 |
C2 |
H4 |
118.601 |
|
C3 |
C2 |
H5 |
118.601 |
H4 |
C2 |
H5 |
115.227 |
|
H6 |
C3 |
H7 |
115.227 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.