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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 C3H6S (Thietane)
1A' CS
1910171554
InChI=1S/C3H6S/c1-2-4-3-1/h1-3H2 INChIKey=XSROQCDVUIHRSI-UHFFFAOYSA-N
B3PW91/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.3603 |
1.0363 |
0.0000 |
|
-0.0983 |
0.3466 |
1.0363 |
| C2 |
-0.2183 |
-0.3013 |
1.1451 |
|
1.1612 |
0.1024 |
-0.3013 |
| C3 |
-0.2183 |
-0.3013 |
-1.1451 |
|
-1.0421 |
-0.5223 |
-0.3013 |
| C4 |
-0.2183 |
-1.3283 |
0.0000 |
|
0.0595 |
-0.2100 |
-1.3283 |
| H5 |
-1.2182 |
-0.0566 |
1.5352 |
|
1.8093 |
-0.7532 |
-0.0566 |
| H6 |
0.4693 |
-0.4695 |
1.9857 |
|
1.7823 |
0.9932 |
-0.4695 |
| H7 |
-1.2182 |
-0.0566 |
-1.5352 |
|
-1.1446 |
-1.5908 |
-0.0566 |
| H8 |
0.4693 |
-0.4695 |
-1.9857 |
|
-2.0384 |
-0.0901 |
-0.4695 |
| H9 |
-1.0586 |
-2.0411 |
0.0000 |
|
0.2888 |
-1.0185 |
-2.0411 |
| H10 |
0.7203 |
-1.9023 |
0.0000 |
|
-0.1965 |
0.6930 |
-1.9023 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.8534 |
1.8534 |
2.4343 |
2.4582 |
2.4945 |
2.4582 |
2.4945 |
3.3888 |
2.9606 |
| C2 |
1.8534 |
| 2.2901 |
1.5381 |
1.1009 |
1.0990 |
2.8711 |
3.2098 |
2.2459 |
2.1807 |
| C3 |
1.8534 |
2.2901 |
|
1.5381 |
2.8711 |
3.2098 |
1.1009 |
1.0990 |
2.2459 |
2.1807 |
| C4 |
2.4343 |
1.5381 |
1.5381 |
| 2.2302 |
2.2701 |
2.2302 |
2.2701 |
1.1020 |
1.1002 |
| H5 |
2.4582 |
1.1009 |
2.8711 |
2.2302 |
| 1.7948 |
3.0703 |
3.9262 |
2.5140 |
3.0856 |
| H6 |
2.4945 |
1.0990 |
3.2098 |
2.2701 |
1.7948 |
| 3.9262 |
3.9714 |
2.9576 |
2.4614 |
| H7 |
2.4582 |
2.8711 |
1.1009 |
2.2302 |
3.0703 |
3.9262 |
| 1.7948 |
2.5140 |
3.0856 |
| H8 |
2.4945 |
3.2098 |
1.0990 |
2.2701 |
3.9262 |
3.9714 |
1.7948 |
| 2.9576 |
2.4614 |
| H9 |
3.3888 |
2.2459 |
2.2459 |
1.1020 |
2.5140 |
2.9576 |
2.5140 |
2.9576 |
| 1.7844 |
| H10 |
2.9606 |
2.1807 |
2.1807 |
1.1002 |
3.0856 |
2.4614 |
3.0856 |
2.4614 |
1.7844 |
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Maximum atom distance is 3.9714Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C4 |
91.257 |
|
S1 |
C3 |
C4 |
91.257 |
|
C2 |
S1 |
C3 |
76.314 |
|
C2 |
C4 |
C3 |
96.225 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H5 |
110.003 |
|
S1 |
C2 |
H6 |
112.815 |
|
S1 |
C3 |
H7 |
110.003 |
|
S1 |
C3 |
H8 |
112.815 |
|
C2 |
C4 |
H9 |
115.587 |
|
C2 |
C4 |
H10 |
110.386 |
|
C3 |
C4 |
H9 |
115.587 |
|
C3 |
C4 |
H10 |
110.386 |
|
C4 |
C2 |
H5 |
114.342 |
|
C4 |
C2 |
H6 |
117.855 |
|
C4 |
C3 |
H7 |
114.342 |
|
C4 |
C3 |
H8 |
117.855 |
|
H5 |
C2 |
H6 |
109.347 |
|
H7 |
C3 |
H8 |
109.347 |
|
H9 |
C4 |
H10 |
108.247 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.