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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
HF/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.3193 |
1.0384 |
0.0000 |
|
-0.0820 |
0.3086 |
1.0384 |
| C2 |
-0.1926 |
-0.2987 |
1.1470 |
|
1.1580 |
0.1085 |
-0.2987 |
| C3 |
-0.1926 |
-0.2987 |
-1.1470 |
|
-1.0591 |
-0.4807 |
-0.2987 |
| C4 |
-0.1926 |
-1.3232 |
0.0000 |
|
0.0495 |
-0.1861 |
-1.3232 |
| H5 |
-1.1731 |
-0.1068 |
1.5567 |
|
1.8058 |
-0.7339 |
-0.1068 |
| H6 |
0.5026 |
-0.4843 |
1.9503 |
|
1.7558 |
0.9866 |
-0.4843 |
| H7 |
-1.1731 |
-0.1068 |
-1.5567 |
|
-1.2032 |
-1.5336 |
-0.1068 |
| H8 |
0.5026 |
-0.4843 |
-1.9503 |
|
-2.0139 |
-0.0152 |
-0.4843 |
| H9 |
-1.0262 |
-2.0137 |
0.0000 |
|
0.2636 |
-0.9918 |
-2.0137 |
| H10 |
0.7245 |
-1.8960 |
0.0000 |
|
-0.1861 |
0.7002 |
-1.8960 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 1.8345 |
1.8345 |
2.4164 |
2.4418 |
2.4811 |
2.4418 |
2.4811 |
3.3356 |
2.9623 |
| C2 |
1.8345 |
| 2.2941 |
1.5380 |
1.0799 |
1.0784 |
2.8825 |
3.1798 |
2.2253 |
2.1699 |
| C3 |
1.8345 |
2.2941 |
|
1.5380 |
2.8825 |
3.1798 |
1.0799 |
1.0784 |
2.2253 |
2.1699 |
| C4 |
2.4164 |
1.5380 |
1.5380 |
| 2.2056 |
2.2339 |
2.2056 |
2.2339 |
1.0825 |
1.0813 |
| H5 |
2.4418 |
1.0799 |
2.8825 |
2.2056 |
| 1.7622 |
3.1135 |
3.9051 |
2.4661 |
3.0374 |
| H6 |
2.4811 |
1.0784 |
3.1798 |
2.2339 |
1.7622 |
| 3.9051 |
3.9005 |
2.9120 |
2.4178 |
| H7 |
2.4418 |
2.8825 |
1.0799 |
2.2056 |
3.1135 |
3.9051 |
| 1.7622 |
2.4661 |
3.0374 |
| H8 |
2.4811 |
3.1798 |
1.0784 |
2.2339 |
3.9051 |
3.9005 |
1.7622 |
| 2.9120 |
2.4178 |
| H9 |
3.3356 |
2.2253 |
2.2253 |
1.0825 |
2.4661 |
2.9120 |
2.4661 |
2.9120 |
| 1.7547 |
| H10 |
2.9623 |
2.1699 |
2.1699 |
1.0813 |
3.0374 |
2.4178 |
3.0374 |
2.4178 |
1.7547 |
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Maximum atom distance is 3.9051Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C4 |
91.100 |
|
S1 |
C3 |
C4 |
91.100 |
|
C2 |
S1 |
C3 |
77.401 |
|
C2 |
C4 |
C3 |
96.458 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H5 |
111.167 |
|
S1 |
C2 |
H6 |
114.288 |
|
S1 |
C3 |
H7 |
111.167 |
|
S1 |
C3 |
H8 |
114.288 |
|
C2 |
C4 |
H9 |
115.147 |
|
C2 |
C4 |
H10 |
110.667 |
|
C3 |
C4 |
H9 |
115.147 |
|
C3 |
C4 |
H10 |
110.667 |
|
C4 |
C2 |
H5 |
113.662 |
|
C4 |
C2 |
H6 |
116.157 |
|
C4 |
C3 |
H7 |
113.662 |
|
C4 |
C3 |
H8 |
116.157 |
|
H5 |
C2 |
H6 |
109.471 |
|
H7 |
C3 |
H8 |
109.471 |
|
H9 |
C4 |
H10 |
108.372 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.