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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
TPSSh/6-31G(2df,p)
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.7847 |
-0.2882 |
-0.1798 |
|
1.8010 |
-0.1796 |
-0.1573 |
C2 |
-0.5136 |
0.1589 |
0.5022 |
|
0.4971 |
0.1964 |
0.5055 |
C3 |
0.3957 |
1.1413 |
-0.1472 |
|
-0.4635 |
1.1128 |
-0.1658 |
S4 |
1.0836 |
-0.5321 |
-0.0559 |
|
-1.0480 |
-0.5986 |
-0.0606 |
H5 |
-1.6506 |
-0.3754 |
-1.2623 |
|
1.6848 |
-0.2880 |
-1.2399 |
H6 |
-2.1274 |
-1.2577 |
0.1969 |
|
2.1984 |
-1.1215 |
0.2353 |
H7 |
-2.5801 |
0.4440 |
0.0104 |
|
2.5476 |
0.6026 |
0.0320 |
H8 |
-0.5951 |
0.2282 |
1.5854 |
|
0.5620 |
0.2835 |
1.5885 |
H9 |
0.1392 |
1.5023 |
-1.1418 |
|
-0.2185 |
1.4770 |
-1.1622 |
H10 |
0.8929 |
1.8996 |
0.4550 |
|
-1.0133 |
1.8462 |
0.4214 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
S4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
|
1.5102 |
2.6074 |
2.8813 |
1.0942 |
1.0951 |
1.0977 |
2.1903 |
2.7986 |
3.5155 |
C2 |
1.5102 |
|
1.4878 |
1.8275 |
2.1660 |
2.1689 |
2.1433 |
1.0885 |
2.2211 |
2.2384 |
C3 |
2.6074 |
1.4878 |
| 1.8115 |
2.7805 |
3.4985 |
3.0604 |
2.1948 |
1.0888 |
1.0886 |
S4 |
2.8813 |
1.8275 |
1.8115 |
| 2.9925 |
3.3016 |
3.7921 |
2.4678 |
2.4919 |
2.4921 |
H5 |
1.0942 |
2.1660 |
2.7805 |
2.9925 |
| 1.7706 |
1.7763 |
3.0964 |
2.5968 |
3.8203 |
H6 |
1.0951 |
2.1689 |
3.4985 |
3.3016 |
1.7706 |
| 1.7708 |
2.5462 |
3.8140 |
4.3769 |
H7 |
1.0977 |
2.1433 |
3.0604 |
3.7921 |
1.7763 |
1.7708 |
| 2.5431 |
3.1372 |
3.7919 |
H8 |
2.1903 |
1.0885 |
2.1948 |
2.4678 |
3.0964 |
2.5462 |
2.5431 |
| 3.0984 |
2.5071 |
H9 |
2.7986 |
2.2211 |
1.0888 |
2.4919 |
2.5968 |
3.8140 |
3.1372 |
3.0984 |
| 1.8100 |
H10 |
3.5155 |
2.2384 |
1.0886 |
2.4921 |
3.8203 |
4.3769 |
3.7919 |
2.5071 |
1.8100 |
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Maximum atom distance is 4.3769Å
between atoms H6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
120.849 |
|
C1 |
C2 |
S4 |
119.060 |
C2 |
C3 |
S4 |
66.432 |
|
C2 |
S4 |
C3 |
48.261 |
C3 |
C2 |
S4 |
65.307 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
113.902 |
|
C2 |
C1 |
H5 |
111.543 |
C2 |
C1 |
H6 |
111.723 |
|
C2 |
C1 |
H7 |
109.522 |
C2 |
C3 |
H9 |
118.273 |
|
C2 |
C3 |
H10 |
119.848 |
C3 |
C2 |
H8 |
115.985 |
|
S4 |
C2 |
H8 |
113.169 |
S4 |
C3 |
H9 |
116.214 |
|
S4 |
C3 |
H10 |
116.246 |
H5 |
C1 |
H6 |
107.940 |
|
H5 |
C1 |
H7 |
108.264 |
H6 |
C1 |
H7 |
107.709 |
|
H9 |
C3 |
H10 |
112.458 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.