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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 C3H4O2 (β–Propiolactone)
1A' CS
1910171554
InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2 INChIKey=VEZXCJBBBCKRPI-UHFFFAOYSA-N
MP2/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-1.0909 |
-0.3188 |
0.0000 |
|
-0.3594 |
-1.0782 |
0.0000 |
| C2 |
0.0000 |
0.6558 |
0.0000 |
|
0.6554 |
-0.0246 |
0.0000 |
| O3 |
-0.0880 |
1.8933 |
0.0000 |
|
1.8886 |
-0.1589 |
0.0000 |
| C4 |
1.1146 |
-0.4411 |
0.0000 |
|
-0.3990 |
1.1303 |
0.0000 |
| H5 |
1.7431 |
-0.4269 |
0.9015 |
|
-0.3612 |
1.7579 |
0.9015 |
| H6 |
1.7431 |
-0.4269 |
-0.9015 |
|
-0.3612 |
1.7579 |
-0.9015 |
| C7 |
-0.0621 |
-1.4795 |
0.0000 |
|
-1.4808 |
-0.0065 |
0.0000 |
| H8 |
-0.1850 |
-2.0768 |
-0.9107 |
|
-2.0823 |
-0.1070 |
-0.9107 |
| H9 |
-0.1850 |
-2.0768 |
0.9107 |
|
-2.0823 |
-0.1070 |
0.9107 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
O3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
| O1 |
|
1.4628 |
2.4288 |
2.2089 |
2.9759 |
2.9759 |
1.5511 |
2.1774 |
2.1774 |
| C2 |
1.4628 |
|
1.2406 |
1.5638 |
2.2412 |
2.2412 |
2.1362 |
2.8863 |
2.8863 |
| O3 |
2.4288 |
1.2406 |
| 2.6260 |
3.0901 |
3.0901 |
3.3729 |
4.0743 |
4.0743 |
| C4 |
2.2089 |
1.5638 |
2.6260 |
|
1.0990 |
1.0990 |
1.5693 |
2.2790 |
2.2790 |
| H5 |
2.9759 |
2.2412 |
3.0901 |
1.0990 |
| 1.8029 |
2.2758 |
3.1183 |
2.5377 |
| H6 |
2.9759 |
2.2412 |
3.0901 |
1.0990 |
1.8029 |
| 2.2758 |
2.5377 |
3.1183 |
| C7 |
1.5511 |
2.1362 |
3.3729 |
1.5693 |
2.2758 |
2.2758 |
|
1.0960 |
1.0960 |
| H8 |
2.1774 |
2.8863 |
4.0743 |
2.2790 |
3.1183 |
2.5377 |
1.0960 |
| 1.8214 |
| H9 |
2.1774 |
2.8863 |
4.0743 |
2.2790 |
2.5377 |
3.1183 |
1.0960 |
1.8214 |
|
Maximum atom distance is 4.0743Å
between atoms O3 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
O3 |
127.708 |
|
O1 |
C2 |
C4 |
93.681 |
|
O1 |
C7 |
C4 |
90.126 |
|
C2 |
O1 |
C7 |
90.222 |
|
C2 |
C4 |
C7 |
85.971 |
|
O3 |
C2 |
C4 |
138.611 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C7 |
H8 |
109.478 |
|
O1 |
C7 |
H9 |
109.478 |
|
C2 |
C4 |
H5 |
113.484 |
|
C2 |
C4 |
H6 |
113.484 |
|
C4 |
C7 |
H8 |
116.403 |
|
C4 |
C7 |
H9 |
116.403 |
|
H5 |
C4 |
H6 |
110.217 |
|
H5 |
C4 |
C7 |
115.937 |
|
H6 |
C4 |
C7 |
115.937 |
|
H8 |
C7 |
H9 |
112.385 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.