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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
B3LYP/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
-0.0011 |
1.1043 |
0.0000 |
|
0.0003 |
-0.0011 |
1.1043 |
| C2 |
0.0007 |
-0.3230 |
1.1697 |
|
1.1319 |
0.2949 |
-0.3230 |
| C3 |
0.0007 |
-0.3230 |
-1.1697 |
|
-1.1322 |
-0.2936 |
-0.3230 |
| C4 |
0.0007 |
-1.3747 |
0.0000 |
|
-0.0002 |
0.0007 |
-1.3747 |
| H5 |
-0.8936 |
-0.3767 |
1.8149 |
|
1.9813 |
-0.4083 |
-0.3767 |
| H6 |
0.8958 |
-0.3755 |
1.8139 |
|
1.5302 |
1.3233 |
-0.3755 |
| H7 |
-0.8936 |
-0.3767 |
-1.8149 |
|
-1.5317 |
-1.3215 |
-0.3767 |
| H8 |
0.8958 |
-0.3755 |
-1.8139 |
|
-1.9809 |
0.4106 |
-0.3755 |
| H9 |
-0.8929 |
-2.0201 |
0.0000 |
|
0.2246 |
-0.8642 |
-2.0201 |
| H10 |
0.8946 |
-2.0196 |
0.0000 |
|
-0.2251 |
0.8658 |
-2.0196 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.8453 |
1.8453 |
2.4790 |
2.5067 |
2.5068 |
2.5067 |
2.5068 |
3.2491 |
3.2498 |
| C2 |
1.8453 |
| 2.3394 |
1.5730 |
1.1041 |
1.1041 |
3.1161 |
3.1154 |
2.2465 |
2.2463 |
| C3 |
1.8453 |
2.3394 |
|
1.5730 |
3.1161 |
3.1154 |
1.1041 |
1.1041 |
2.2465 |
2.2463 |
| C4 |
2.4790 |
1.5730 |
1.5730 |
| 2.2560 |
2.2561 |
2.2560 |
2.2561 |
1.1023 |
1.1023 |
| H5 |
2.5067 |
1.1041 |
3.1161 |
2.2560 |
| 1.7894 |
3.6298 |
4.0460 |
2.4484 |
3.0316 |
| H6 |
2.5068 |
1.1041 |
3.1154 |
2.2561 |
1.7894 |
| 4.0460 |
3.6277 |
3.0322 |
2.4481 |
| H7 |
2.5067 |
3.1161 |
1.1041 |
2.2560 |
3.6298 |
4.0460 |
| 1.7894 |
2.4484 |
3.0316 |
| H8 |
2.5068 |
3.1154 |
1.1041 |
2.2561 |
4.0460 |
3.6277 |
1.7894 |
| 3.0322 |
2.4481 |
| H9 |
3.2491 |
2.2465 |
2.2465 |
1.1023 |
2.4484 |
3.0322 |
2.4484 |
3.0322 |
| 1.7875 |
| H10 |
3.2498 |
2.2463 |
2.2463 |
1.1023 |
3.0316 |
2.4481 |
3.0316 |
2.4481 |
1.7875 |
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Maximum atom distance is 4.0460Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C4 |
92.625 |
|
S1 |
C3 |
C4 |
92.625 |
|
C2 |
S1 |
C3 |
78.670 |
|
C2 |
C4 |
C3 |
96.080 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H5 |
114.033 |
|
S1 |
C2 |
H6 |
114.041 |
|
S1 |
C3 |
H7 |
114.033 |
|
S1 |
C3 |
H8 |
114.041 |
|
C2 |
C4 |
H9 |
113.045 |
|
C2 |
C4 |
H10 |
113.029 |
|
C3 |
C4 |
H9 |
113.045 |
|
C3 |
C4 |
H10 |
113.029 |
|
C4 |
C2 |
H5 |
113.706 |
|
C4 |
C2 |
H6 |
113.710 |
|
C4 |
C3 |
H7 |
113.706 |
|
C4 |
C3 |
H8 |
113.710 |
|
H5 |
C2 |
H6 |
108.265 |
|
H7 |
C3 |
H8 |
108.265 |
|
H9 |
C4 |
H10 |
108.354 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.