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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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Geometry for C2H4S (Thiirane)
1A1 C2V
1910171554
InChI=1S/C2H4S/c1-2-3-1/h1-2H2 INChIKey=VOVUARRWDCVURC-UHFFFAOYSA-N
B1B95/3-21G
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0000 |
0.0000 |
0.9152 |
|
0.9152 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.7404 |
-0.8529 |
|
-0.8529 |
0.7404 |
0.0000 |
C3 |
0.0000 |
-0.7404 |
-0.8529 |
|
-0.8529 |
-0.7404 |
0.0000 |
H4 |
-0.9194 |
1.2530 |
-1.1021 |
|
-1.1021 |
1.2530 |
-0.9194 |
H5 |
0.9194 |
1.2530 |
-1.1021 |
|
-1.1021 |
1.2530 |
0.9194 |
H6 |
0.9194 |
-1.2530 |
-1.1021 |
|
-1.1021 |
-1.2530 |
0.9194 |
H7 |
-0.9194 |
-1.2530 |
-1.1021 |
|
-1.1021 |
-1.2530 |
-0.9194 |
Atom - Atom Distances (Å)
|
S1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
S1 |
| 1.9169 |
1.9169 |
2.5465 |
2.5465 |
2.5465 |
2.5465 |
C2 |
1.9169 |
|
1.4808 |
1.0818 |
1.0818 |
2.2093 |
2.2093 |
C3 |
1.9169 |
1.4808 |
| 2.2093 |
2.2093 |
1.0818 |
1.0818 |
H4 |
2.5465 |
1.0818 |
2.2093 |
| 1.8389 |
3.1083 |
2.5060 |
H5 |
2.5465 |
1.0818 |
2.2093 |
1.8389 |
| 2.5060 |
3.1083 |
H6 |
2.5465 |
2.2093 |
1.0818 |
3.1083 |
2.5060 |
| 1.8389 |
H7 |
2.5465 |
2.2093 |
1.0818 |
2.5060 |
3.1083 |
1.8389 |
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Maximum atom distance is 3.1083Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C2 |
C3 |
67.278 |
|
S1 |
C3 |
C2 |
67.278 |
C2 |
S1 |
C3 |
45.444 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C2 |
H4 |
113.295 |
|
S1 |
C2 |
H5 |
113.295 |
S1 |
C3 |
H6 |
113.295 |
|
S1 |
C3 |
H7 |
113.295 |
C2 |
C3 |
H6 |
118.284 |
|
C2 |
C3 |
H7 |
118.284 |
C3 |
C2 |
H4 |
118.284 |
|
C3 |
C2 |
H5 |
118.284 |
H4 |
C2 |
H5 |
116.414 |
|
H6 |
C3 |
H7 |
116.414 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.