|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C3H4O2 (β–Propiolactone)
1A' CS
1910171554
InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2 INChIKey=VEZXCJBBBCKRPI-UHFFFAOYSA-N
wB97X-D/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-1.0281 |
-0.2777 |
0.0000 |
|
-0.2432 |
-1.0368 |
0.0000 |
| C2 |
0.0000 |
0.6228 |
0.0000 |
|
0.6225 |
0.0208 |
0.0000 |
| O3 |
-0.0741 |
1.8047 |
0.0000 |
|
1.8062 |
-0.0138 |
0.0000 |
| C4 |
1.0821 |
-0.4409 |
0.0000 |
|
-0.4768 |
1.0668 |
0.0000 |
| H5 |
1.7041 |
-0.4342 |
0.8907 |
|
-0.4908 |
1.6886 |
0.8907 |
| H6 |
1.7041 |
-0.4342 |
-0.8907 |
|
-0.4908 |
1.6886 |
-0.8907 |
| C7 |
-0.1016 |
-1.4050 |
0.0000 |
|
-1.4008 |
-0.1485 |
0.0000 |
| H8 |
-0.2367 |
-2.0044 |
-0.8963 |
|
-1.9954 |
-0.3035 |
-0.8963 |
| H9 |
-0.2367 |
-2.0044 |
0.8963 |
|
-1.9954 |
-0.3035 |
0.8963 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
O3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
| O1 |
|
1.3667 |
2.2906 |
2.1165 |
2.8779 |
2.8779 |
1.4591 |
2.1003 |
2.1003 |
| C2 |
1.3667 |
|
1.1842 |
1.5174 |
2.1941 |
2.1941 |
2.0303 |
2.7860 |
2.7860 |
| O3 |
2.2906 |
1.1842 |
| 2.5258 |
2.9946 |
2.9946 |
3.2098 |
3.9165 |
3.9165 |
| C4 |
2.1165 |
1.5174 |
2.5258 |
|
1.0864 |
1.0864 |
1.5266 |
2.2332 |
2.2332 |
| H5 |
2.8779 |
2.1941 |
2.9946 |
1.0864 |
| 1.7813 |
2.2352 |
3.0701 |
2.4964 |
| H6 |
2.8779 |
2.1941 |
2.9946 |
1.0864 |
1.7813 |
| 2.2352 |
2.4964 |
3.0701 |
| C7 |
1.4591 |
2.0303 |
3.2098 |
1.5266 |
2.2352 |
2.2352 |
|
1.0867 |
1.0867 |
| H8 |
2.1003 |
2.7860 |
3.9165 |
2.2332 |
3.0701 |
2.4964 |
1.0867 |
| 1.7927 |
| H9 |
2.1003 |
2.7860 |
3.9165 |
2.2332 |
2.4964 |
3.0701 |
1.0867 |
1.7927 |
|
Maximum atom distance is 3.9165Å
between atoms O3 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
O3 |
127.629 |
|
O1 |
C2 |
C4 |
94.274 |
|
O1 |
C7 |
C4 |
90.257 |
|
C2 |
O1 |
C7 |
91.799 |
|
C2 |
C4 |
C7 |
83.670 |
|
O3 |
C2 |
C4 |
138.097 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C7 |
H8 |
110.319 |
|
O1 |
C7 |
H9 |
110.319 |
|
C2 |
C4 |
H5 |
113.823 |
|
C2 |
C4 |
H6 |
113.823 |
|
C4 |
C7 |
H8 |
116.403 |
|
C4 |
C7 |
H9 |
116.403 |
|
H5 |
C4 |
H6 |
110.142 |
|
H5 |
C4 |
C7 |
116.607 |
|
H6 |
C4 |
C7 |
116.607 |
|
H8 |
C7 |
H9 |
111.135 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.