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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
B97D3/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-1.0456 |
-0.2834 |
0.0000 |
|
-0.3366 |
-1.0298 |
0.0000 |
| C2 |
0.0000 |
0.6314 |
0.0000 |
|
0.6305 |
-0.0324 |
0.0000 |
| O3 |
-0.0721 |
1.8313 |
0.0000 |
|
1.8252 |
-0.1658 |
0.0000 |
| C4 |
1.0917 |
-0.4468 |
0.0000 |
|
-0.3902 |
1.1131 |
0.0000 |
| H5 |
1.7214 |
-0.4422 |
0.8969 |
|
-0.3534 |
1.7418 |
0.8969 |
| H6 |
1.7214 |
-0.4422 |
-0.8969 |
|
-0.3534 |
1.7418 |
-0.8969 |
| C7 |
-0.0970 |
-1.4252 |
0.0000 |
|
-1.4283 |
-0.0238 |
0.0000 |
| H8 |
-0.2347 |
-2.0279 |
-0.9041 |
|
-2.0372 |
-0.1304 |
-0.9041 |
| H9 |
-0.2347 |
-2.0279 |
0.9041 |
|
-2.0372 |
-0.1304 |
0.9041 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
O3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
| O1 |
|
1.3893 |
2.3281 |
2.1436 |
2.9131 |
2.9131 |
1.4845 |
2.1256 |
2.1256 |
| C2 |
1.3893 |
|
1.2021 |
1.5343 |
2.2181 |
2.2181 |
2.0588 |
2.8185 |
2.8185 |
| O3 |
2.3281 |
1.2021 |
| 2.5581 |
3.0315 |
3.0315 |
3.2566 |
3.9670 |
3.9670 |
| C4 |
2.1436 |
1.5343 |
2.5581 |
|
1.0959 |
1.0959 |
1.5395 |
2.2531 |
2.2531 |
| H5 |
2.9131 |
2.2181 |
3.0315 |
1.0959 |
| 1.7939 |
2.2532 |
3.0958 |
2.5180 |
| H6 |
2.9131 |
2.2181 |
3.0315 |
1.0959 |
1.7939 |
| 2.2532 |
2.5180 |
3.0958 |
| C7 |
1.4845 |
2.0588 |
3.2566 |
1.5395 |
2.2532 |
2.2532 |
|
1.0953 |
1.0953 |
| H8 |
2.1256 |
2.8185 |
3.9670 |
2.2531 |
3.0958 |
2.5180 |
1.0953 |
| 1.8082 |
| H9 |
2.1256 |
2.8185 |
3.9670 |
2.2531 |
2.5180 |
3.0958 |
1.0953 |
1.8082 |
|
Maximum atom distance is 3.9670Å
between atoms O3 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
O3 |
127.947 |
|
O1 |
C2 |
C4 |
93.981 |
|
O1 |
C7 |
C4 |
90.146 |
|
C2 |
O1 |
C7 |
91.740 |
|
C2 |
C4 |
C7 |
84.132 |
|
O3 |
C2 |
C4 |
138.073 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C7 |
H8 |
110.278 |
|
O1 |
C7 |
H9 |
110.278 |
|
C2 |
C4 |
H5 |
113.907 |
|
C2 |
C4 |
H6 |
113.907 |
|
C4 |
C7 |
H8 |
116.562 |
|
C4 |
C7 |
H9 |
116.562 |
|
H5 |
C4 |
H6 |
109.796 |
|
H5 |
C4 |
C7 |
116.567 |
|
H6 |
C4 |
C7 |
116.567 |
|
H8 |
C7 |
H9 |
110.993 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.