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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/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-1.0659 |
-0.2981 |
0.0000 |
|
-0.3366 |
-1.0544 |
0.0000 |
| C2 |
0.0000 |
0.6505 |
0.0000 |
|
0.6501 |
-0.0236 |
0.0000 |
| O3 |
-0.0898 |
1.8506 |
0.0000 |
|
1.8461 |
-0.1569 |
0.0000 |
| C4 |
1.1005 |
-0.4400 |
0.0000 |
|
-0.3998 |
1.1157 |
0.0000 |
| H5 |
1.7205 |
-0.4341 |
0.8982 |
|
-0.3714 |
1.7351 |
0.8982 |
| H6 |
1.7205 |
-0.4341 |
-0.8982 |
|
-0.3714 |
1.7351 |
-0.8982 |
| C7 |
-0.0728 |
-1.4525 |
0.0000 |
|
-1.4542 |
-0.0200 |
0.0000 |
| H8 |
-0.1810 |
-2.0496 |
-0.9033 |
|
-2.0548 |
-0.1065 |
-0.9033 |
| H9 |
-0.1810 |
-2.0496 |
0.9033 |
|
-2.0548 |
-0.1065 |
0.9033 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
O3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
| O1 |
|
1.4269 |
2.3600 |
2.1710 |
2.9307 |
2.9307 |
1.5228 |
2.1602 |
2.1602 |
| C2 |
1.4269 |
|
1.2034 |
1.5493 |
2.2233 |
2.2233 |
2.1042 |
2.8529 |
2.8529 |
| O3 |
2.3600 |
1.2034 |
| 2.5814 |
3.0502 |
3.0502 |
3.3031 |
4.0044 |
4.0044 |
| C4 |
2.1710 |
1.5493 |
2.5814 |
|
1.0914 |
1.0914 |
1.5497 |
2.2469 |
2.2469 |
| H5 |
2.9307 |
2.2233 |
3.0502 |
1.0914 |
| 1.7964 |
2.2494 |
3.0775 |
2.4951 |
| H6 |
2.9307 |
2.2233 |
3.0502 |
1.0914 |
1.7964 |
| 2.2494 |
2.4951 |
3.0775 |
| C7 |
1.5228 |
2.1042 |
3.3031 |
1.5497 |
2.2494 |
2.2494 |
|
1.0882 |
1.0882 |
| H8 |
2.1602 |
2.8529 |
4.0044 |
2.2469 |
3.0775 |
2.4951 |
1.0882 |
| 1.8066 |
| H9 |
2.1602 |
2.8529 |
4.0044 |
2.2469 |
2.4951 |
3.0775 |
1.0882 |
1.8066 |
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Maximum atom distance is 4.0044Å
between atoms O3 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
O3 |
127.389 |
|
O1 |
C2 |
C4 |
93.592 |
|
O1 |
C7 |
C4 |
89.915 |
|
C2 |
O1 |
C7 |
90.962 |
|
C2 |
C4 |
C7 |
85.531 |
|
O3 |
C2 |
C4 |
139.019 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C7 |
H8 |
110.555 |
|
O1 |
C7 |
H9 |
110.555 |
|
C2 |
C4 |
H5 |
113.558 |
|
C2 |
C4 |
H6 |
113.558 |
|
C4 |
C7 |
H8 |
115.706 |
|
C4 |
C7 |
H9 |
115.706 |
|
H5 |
C4 |
H6 |
110.765 |
|
H5 |
C4 |
C7 |
115.699 |
|
H6 |
C4 |
C7 |
115.699 |
|
H8 |
C7 |
H9 |
112.213 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.