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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
BLYP/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
-0.0006 |
1.1162 |
0.0000 |
|
0.0001 |
-0.0006 |
1.1162 |
| C2 |
0.0003 |
-0.3278 |
1.1806 |
|
1.1429 |
0.2960 |
-0.3278 |
| C3 |
0.0003 |
-0.3278 |
-1.1806 |
|
-1.1430 |
-0.2954 |
-0.3278 |
| C4 |
0.0003 |
-1.3878 |
0.0000 |
|
-0.0001 |
0.0003 |
-1.3878 |
| H5 |
-0.9011 |
-0.3814 |
1.8305 |
|
1.9978 |
-0.4139 |
-0.3814 |
| H6 |
0.9021 |
-0.3809 |
1.8301 |
|
1.5458 |
1.3317 |
-0.3809 |
| H7 |
-0.9011 |
-0.3814 |
-1.8305 |
|
-1.5465 |
-1.3309 |
-0.3814 |
| H8 |
0.9021 |
-0.3809 |
-1.8301 |
|
-1.9977 |
0.4150 |
-0.3809 |
| H9 |
-0.8998 |
-2.0378 |
0.0000 |
|
0.2254 |
-0.8711 |
-2.0378 |
| H10 |
0.9011 |
-2.0370 |
0.0000 |
|
-0.2257 |
0.8724 |
-2.0370 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.8652 |
1.8652 |
2.5041 |
2.5308 |
2.5309 |
2.5308 |
2.5309 |
3.2798 |
3.2796 |
| C2 |
1.8652 |
| 2.3612 |
1.5867 |
1.1126 |
1.1126 |
3.1436 |
3.1433 |
2.2646 |
2.2642 |
| C3 |
1.8652 |
2.3612 |
|
1.5867 |
3.1436 |
3.1433 |
1.1126 |
1.1126 |
2.2646 |
2.2642 |
| C4 |
2.5041 |
1.5867 |
1.5867 |
| 2.2751 |
2.2752 |
2.2751 |
2.2752 |
1.1103 |
1.1103 |
| H5 |
2.5308 |
1.1126 |
3.1436 |
2.2751 |
| 1.8032 |
3.6610 |
4.0806 |
2.4687 |
3.0561 |
| H6 |
2.5309 |
1.1126 |
3.1433 |
2.2752 |
1.8032 |
| 4.0806 |
3.6602 |
3.0564 |
2.4682 |
| H7 |
2.5308 |
3.1436 |
1.1126 |
2.2751 |
3.6610 |
4.0806 |
| 1.8032 |
2.4687 |
3.0561 |
| H8 |
2.5309 |
3.1433 |
1.1126 |
2.2752 |
4.0806 |
3.6602 |
1.8032 |
| 3.0564 |
2.4682 |
| H9 |
3.2798 |
2.2646 |
2.2646 |
1.1103 |
2.4687 |
3.0564 |
2.4687 |
3.0564 |
| 1.8009 |
| H10 |
3.2796 |
2.2642 |
2.2642 |
1.1103 |
3.0561 |
2.4682 |
3.0561 |
2.4682 |
1.8009 |
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Maximum atom distance is 4.0806Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C4 |
92.653 |
|
S1 |
C3 |
C4 |
92.653 |
|
C2 |
S1 |
C3 |
78.537 |
|
C2 |
C4 |
C3 |
96.158 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H5 |
113.996 |
|
S1 |
C2 |
H6 |
114.008 |
|
S1 |
C3 |
H7 |
113.996 |
|
S1 |
C3 |
H8 |
114.008 |
|
C2 |
C4 |
H9 |
113.025 |
|
C2 |
C4 |
H10 |
112.993 |
|
C3 |
C4 |
H9 |
113.025 |
|
C3 |
C4 |
H10 |
112.993 |
|
C4 |
C2 |
H5 |
113.729 |
|
C4 |
C2 |
H6 |
113.733 |
|
C4 |
C3 |
H7 |
113.729 |
|
C4 |
C3 |
H8 |
113.733 |
|
H5 |
C2 |
H6 |
108.263 |
|
H7 |
C3 |
H8 |
108.263 |
|
H9 |
C4 |
H10 |
108.388 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.