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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
PBEPBE/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.3855 |
1.0349 |
0.0000 |
|
-0.1124 |
0.3687 |
1.0349 |
| C2 |
-0.2326 |
-0.2950 |
1.1492 |
|
1.1671 |
0.1125 |
-0.2950 |
| C3 |
-0.2326 |
-0.2950 |
-1.1492 |
|
-1.0315 |
-0.5575 |
-0.2950 |
| C4 |
-0.2326 |
-1.3283 |
0.0000 |
|
0.0678 |
-0.2225 |
-1.3283 |
| H5 |
-1.2415 |
-0.0529 |
1.5218 |
|
1.8176 |
-0.7439 |
-0.0529 |
| H6 |
0.4343 |
-0.4992 |
2.0003 |
|
1.7867 |
0.9986 |
-0.4992 |
| H7 |
-1.2415 |
-0.0529 |
-1.5218 |
|
-1.0938 |
-1.6312 |
-0.0529 |
| H8 |
0.4343 |
-0.4992 |
-2.0003 |
|
-2.0400 |
-0.1676 |
-0.4992 |
| H9 |
-1.0748 |
-2.0427 |
0.0000 |
|
0.3133 |
-1.0281 |
-2.0427 |
| H10 |
0.7086 |
-1.9015 |
0.0000 |
|
-0.2066 |
0.6778 |
-1.9015 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.8631 |
1.8631 |
2.4427 |
2.4791 |
2.5212 |
2.4791 |
2.5212 |
3.4065 |
2.9541 |
| C2 |
1.8631 |
| 2.2984 |
1.5455 |
1.1024 |
1.1004 |
2.8655 |
3.2258 |
2.2549 |
2.1881 |
| C3 |
1.8631 |
2.2984 |
|
1.5455 |
2.8655 |
3.2258 |
1.1024 |
1.1004 |
2.2549 |
2.1881 |
| C4 |
2.4427 |
1.5455 |
1.5455 |
| 2.2272 |
2.2657 |
2.2272 |
2.2657 |
1.1043 |
1.1020 |
| H5 |
2.4791 |
1.1024 |
2.8655 |
2.2272 |
| 1.7991 |
3.0436 |
3.9259 |
2.5106 |
3.0881 |
| H6 |
2.5212 |
1.1004 |
3.2258 |
2.2657 |
1.7991 |
| 3.9259 |
4.0005 |
2.9430 |
2.4582 |
| H7 |
2.4791 |
2.8655 |
1.1024 |
2.2272 |
3.0436 |
3.9259 |
| 1.7991 |
2.5106 |
3.0881 |
| H8 |
2.5212 |
3.2258 |
1.1004 |
2.2657 |
3.9259 |
4.0005 |
1.7991 |
| 2.9430 |
2.4582 |
| H9 |
3.4065 |
2.2549 |
2.2549 |
1.1043 |
2.5106 |
2.9430 |
2.5106 |
2.9430 |
| 1.7889 |
| H10 |
2.9541 |
2.1881 |
2.1881 |
1.1020 |
3.0881 |
2.4582 |
3.0881 |
2.4582 |
1.7889 |
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Maximum atom distance is 4.0005Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C4 |
91.065 |
|
S1 |
C3 |
C4 |
91.065 |
|
C2 |
S1 |
C3 |
76.169 |
|
C2 |
C4 |
C3 |
96.076 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H5 |
110.813 |
|
S1 |
C2 |
H6 |
114.106 |
|
S1 |
C3 |
H7 |
110.813 |
|
S1 |
C3 |
H8 |
114.106 |
|
C2 |
C4 |
H9 |
115.628 |
|
C2 |
C4 |
H10 |
110.352 |
|
C3 |
C4 |
H9 |
115.628 |
|
C3 |
C4 |
H10 |
110.352 |
|
C4 |
C2 |
H5 |
113.464 |
|
C4 |
C2 |
H6 |
116.809 |
|
C4 |
C3 |
H7 |
113.464 |
|
C4 |
C3 |
H8 |
116.809 |
|
H5 |
C2 |
H6 |
109.517 |
|
H7 |
C3 |
H8 |
109.517 |
|
H9 |
C4 |
H10 |
108.352 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.