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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 (Thiirane, methyl-)
1A C1
1910171554
InChI=1S/C3H6S/c1-3-2-4-3/h3H,2H2,1H3 INChIKey=MBNVSWHUJDDZRH-UHFFFAOYSA-N
PBEPBEultrafine/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.7869 |
-0.3043 |
-0.1794 |
|
1.8042 |
-0.1952 |
-0.1568 |
| C2 |
-0.5217 |
0.1634 |
0.5053 |
|
0.5049 |
0.2009 |
0.5089 |
| C3 |
0.3743 |
1.1558 |
-0.1529 |
|
-0.4431 |
1.1288 |
-0.1703 |
| S4 |
1.0980 |
-0.5294 |
-0.0549 |
|
-1.0625 |
-0.5969 |
-0.0604 |
| H5 |
-1.6418 |
-0.3695 |
-1.2704 |
|
1.6757 |
-0.2812 |
-1.2485 |
| H6 |
-2.0947 |
-1.2984 |
0.1852 |
|
2.1686 |
-1.1643 |
0.2225 |
| H7 |
-2.6119 |
0.4039 |
0.0249 |
|
2.5816 |
0.5649 |
0.0479 |
| H8 |
-0.5886 |
0.2364 |
1.5992 |
|
0.5547 |
0.2899 |
1.6025 |
| H9 |
0.1094 |
1.4911 |
-1.1635 |
|
-0.1880 |
1.4687 |
-1.1818 |
| H10 |
0.8654 |
1.9172 |
0.4645 |
|
-0.9873 |
1.8650 |
0.4330 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
S4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5127 |
2.6083 |
2.8963 |
1.1026 |
1.1027 |
1.1063 |
2.2117 |
2.7907 |
3.5191 |
| C2 |
1.5127 |
|
1.4903 |
1.8486 |
2.1660 |
2.1711 |
2.1581 |
1.0984 |
2.2240 |
2.2364 |
| C3 |
2.6083 |
1.4903 |
| 1.8367 |
2.7641 |
3.4976 |
3.0845 |
2.2005 |
1.0972 |
1.0964 |
| S4 |
2.8963 |
1.8486 |
1.8367 |
| 3.0016 |
3.2927 |
3.8263 |
2.4834 |
2.5078 |
2.5120 |
| H5 |
1.1026 |
2.1660 |
2.7641 |
3.0016 |
| 1.7851 |
1.7936 |
3.1163 |
2.5574 |
3.8112 |
| H6 |
1.1027 |
2.1711 |
3.4976 |
3.2927 |
1.7851 |
| 1.7864 |
2.5736 |
3.8024 |
4.3795 |
| H7 |
1.1063 |
2.1581 |
3.0845 |
3.8263 |
1.7936 |
1.7864 |
| 2.5691 |
3.1622 |
3.8177 |
| H8 |
2.2117 |
1.0984 |
2.2005 |
2.4834 |
3.1163 |
2.5736 |
2.5691 |
| 3.1135 |
2.4953 |
| H9 |
2.7907 |
2.2240 |
1.0972 |
2.5078 |
2.5574 |
3.8024 |
3.1622 |
3.1135 |
| 1.8448 |
| H10 |
3.5191 |
2.2364 |
1.0964 |
2.5120 |
3.8112 |
4.3795 |
3.8177 |
2.4953 |
1.8448 |
|
Maximum atom distance is 4.3795Å
between atoms H6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.586 |
|
C1 |
C2 |
S4 |
118.673 |
|
C2 |
C3 |
S4 |
66.565 |
|
C2 |
S4 |
C3 |
47.705 |
|
C3 |
C2 |
S4 |
65.730 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
114.861 |
|
C2 |
C1 |
H5 |
110.862 |
|
C2 |
C1 |
H6 |
111.257 |
|
C2 |
C1 |
H7 |
110.015 |
|
C2 |
C3 |
H9 |
117.720 |
|
C2 |
C3 |
H10 |
118.885 |
|
C3 |
C2 |
H8 |
115.606 |
|
S4 |
C2 |
H8 |
112.338 |
|
S4 |
C3 |
H9 |
115.130 |
|
S4 |
C3 |
H10 |
115.508 |
|
H5 |
C1 |
H6 |
108.093 |
|
H5 |
C1 |
H7 |
108.582 |
|
H6 |
C1 |
H7 |
107.934 |
|
H9 |
C3 |
H10 |
114.493 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.