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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
HF/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-1.0468 |
-0.3060 |
0.0000 |
|
-0.2682 |
-1.0571 |
0.0000 |
| C2 |
0.0000 |
0.6427 |
0.0000 |
|
0.6423 |
0.0231 |
0.0000 |
| O3 |
-0.0844 |
1.8432 |
0.0000 |
|
1.8450 |
-0.0182 |
0.0000 |
| C4 |
1.1016 |
-0.4426 |
0.0000 |
|
-0.4818 |
1.0850 |
0.0000 |
| H5 |
1.7234 |
-0.4600 |
0.8909 |
|
-0.5216 |
1.7058 |
0.8909 |
| H6 |
1.7234 |
-0.4600 |
-0.8909 |
|
-0.5216 |
1.7058 |
-0.8909 |
| C7 |
-0.1016 |
-1.4164 |
0.0000 |
|
-1.4118 |
-0.1523 |
0.0000 |
| H8 |
-0.1985 |
-2.0402 |
-0.8923 |
|
-2.0318 |
-0.2716 |
-0.8923 |
| H9 |
-0.1985 |
-2.0402 |
0.8923 |
|
-2.0318 |
-0.2716 |
0.8923 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
O3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
| O1 |
|
1.4127 |
2.3548 |
2.1528 |
2.9140 |
2.9140 |
1.4582 |
2.1268 |
2.1268 |
| C2 |
1.4127 |
|
1.2034 |
1.5464 |
2.2316 |
2.2316 |
2.0616 |
2.8344 |
2.8344 |
| O3 |
2.3548 |
1.2034 |
| 2.5752 |
3.0605 |
3.0605 |
3.2596 |
3.9862 |
3.9862 |
| C4 |
2.1528 |
1.5464 |
2.5752 |
|
1.0866 |
1.0866 |
1.5479 |
2.2448 |
2.2448 |
| H5 |
2.9140 |
2.2316 |
3.0605 |
1.0866 |
| 1.7818 |
2.2448 |
3.0612 |
2.4882 |
| H6 |
2.9140 |
2.2316 |
3.0605 |
1.0866 |
1.7818 |
| 2.2448 |
2.4882 |
3.0612 |
| C7 |
1.4582 |
2.0616 |
3.2596 |
1.5479 |
2.2448 |
2.2448 |
|
1.0931 |
1.0931 |
| H8 |
2.1268 |
2.8344 |
3.9862 |
2.2448 |
3.0612 |
2.4882 |
1.0931 |
| 1.7847 |
| H9 |
2.1268 |
2.8344 |
3.9862 |
2.2448 |
2.4882 |
3.0612 |
1.0931 |
1.7847 |
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Maximum atom distance is 3.9862Å
between atoms O3 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
O3 |
128.161 |
|
O1 |
C2 |
C4 |
93.243 |
|
O1 |
C7 |
C4 |
91.422 |
|
C2 |
O1 |
C7 |
91.778 |
|
C2 |
C4 |
C7 |
83.557 |
|
O3 |
C2 |
C4 |
138.596 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C7 |
H8 |
112.152 |
|
O1 |
C7 |
H9 |
112.152 |
|
C2 |
C4 |
H5 |
114.766 |
|
C2 |
C4 |
H6 |
114.766 |
|
C4 |
C7 |
H8 |
115.341 |
|
C4 |
C7 |
H9 |
115.341 |
|
H5 |
C4 |
H6 |
110.154 |
|
H5 |
C4 |
C7 |
115.768 |
|
H6 |
C4 |
C7 |
115.768 |
|
H8 |
C7 |
H9 |
109.441 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.