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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
B3LYP/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-1.0843 |
-0.2671 |
0.0000 |
|
-0.2961 |
-1.0768 |
0.0000 |
| C2 |
0.0000 |
0.6684 |
0.0000 |
|
0.6681 |
-0.0179 |
0.0000 |
| O3 |
-0.0626 |
1.8928 |
0.0000 |
|
1.8904 |
-0.1132 |
0.0000 |
| C4 |
1.0882 |
-0.4365 |
0.0000 |
|
-0.4072 |
1.0995 |
0.0000 |
| H5 |
1.7176 |
-0.4318 |
0.8946 |
|
-0.3856 |
1.7286 |
0.8946 |
| H6 |
1.7176 |
-0.4318 |
-0.8946 |
|
-0.3856 |
1.7286 |
-0.8946 |
| C7 |
-0.1063 |
-1.4371 |
0.0000 |
|
-1.4394 |
-0.0678 |
0.0000 |
| H8 |
-0.2408 |
-2.0345 |
-0.9037 |
|
-2.0402 |
-0.1862 |
-0.9037 |
| H9 |
-0.2408 |
-2.0345 |
0.9037 |
|
-2.0402 |
-0.1862 |
0.9037 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
O3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
| O1 |
|
1.4321 |
2.3894 |
2.1791 |
2.9459 |
2.9459 |
1.5249 |
2.1568 |
2.1568 |
| C2 |
1.4321 |
|
1.2260 |
1.5508 |
2.2273 |
2.2273 |
2.1082 |
2.8601 |
2.8601 |
| O3 |
2.3894 |
1.2260 |
| 2.5980 |
3.0615 |
3.0615 |
3.3302 |
4.0339 |
4.0339 |
| C4 |
2.1791 |
1.5508 |
2.5980 |
|
1.0939 |
1.0939 |
1.5582 |
2.2664 |
2.2664 |
| H5 |
2.9459 |
2.2273 |
3.0615 |
1.0939 |
| 1.7892 |
2.2667 |
3.1045 |
2.5306 |
| H6 |
2.9459 |
2.2273 |
3.0615 |
1.0939 |
1.7892 |
| 2.2667 |
2.5306 |
3.1045 |
| C7 |
1.5249 |
2.1082 |
3.3302 |
1.5582 |
2.2667 |
2.2667 |
|
1.0916 |
1.0916 |
| H8 |
2.1568 |
2.8601 |
4.0339 |
2.2664 |
3.1045 |
2.5306 |
1.0916 |
| 1.8074 |
| H9 |
2.1568 |
2.8601 |
4.0339 |
2.2664 |
2.5306 |
3.1045 |
1.0916 |
1.8074 |
|
Maximum atom distance is 4.0339Å
between atoms O3 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
O3 |
127.862 |
|
O1 |
C2 |
C4 |
93.775 |
|
O1 |
C7 |
C4 |
89.941 |
|
C2 |
O1 |
C7 |
90.895 |
|
C2 |
C4 |
C7 |
85.389 |
|
O3 |
C2 |
C4 |
138.363 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C7 |
H8 |
109.931 |
|
O1 |
C7 |
H9 |
109.931 |
|
C2 |
C4 |
H5 |
113.623 |
|
C2 |
C4 |
H6 |
113.623 |
|
C4 |
C7 |
H8 |
116.477 |
|
C4 |
C7 |
H9 |
116.477 |
|
H5 |
C4 |
H6 |
109.735 |
|
H5 |
C4 |
C7 |
116.354 |
|
H6 |
C4 |
C7 |
116.354 |
|
H8 |
C7 |
H9 |
111.757 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.