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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/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-1.0105 |
-0.2599 |
0.0000 |
|
-0.2347 |
-1.0166 |
0.0000 |
| C2 |
0.0000 |
0.6212 |
0.0000 |
|
0.6210 |
0.0154 |
0.0000 |
| O3 |
-0.0571 |
1.7859 |
0.0000 |
|
1.7868 |
-0.0127 |
0.0000 |
| C4 |
1.0767 |
-0.4483 |
0.0000 |
|
-0.4749 |
1.0653 |
0.0000 |
| H5 |
1.6941 |
-0.4514 |
0.8849 |
|
-0.4933 |
1.6824 |
0.8849 |
| H6 |
1.6941 |
-0.4514 |
-0.8849 |
|
-0.4933 |
1.6824 |
-0.8849 |
| C7 |
-0.1284 |
-1.3937 |
0.0000 |
|
-1.3901 |
-0.1630 |
0.0000 |
| H8 |
-0.2690 |
-1.9905 |
-0.8871 |
|
-1.9832 |
-0.3184 |
-0.8871 |
| H9 |
-0.2690 |
-1.9905 |
0.8871 |
|
-1.9832 |
-0.3184 |
0.8871 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
O3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
| O1 |
|
1.3407 |
2.2571 |
2.0957 |
2.8521 |
2.8521 |
1.4365 |
2.0813 |
2.0813 |
| C2 |
1.3407 |
|
1.1661 |
1.5176 |
2.1917 |
2.1917 |
2.0190 |
2.7714 |
2.7714 |
| O3 |
2.2571 |
1.1661 |
| 2.5054 |
2.9758 |
2.9758 |
3.1804 |
3.8850 |
3.8850 |
| C4 |
2.0957 |
1.5176 |
2.5054 |
|
1.0790 |
1.0790 |
1.5317 |
2.2308 |
2.2308 |
| H5 |
2.8521 |
2.1917 |
2.9758 |
1.0790 |
| 1.7697 |
2.2344 |
3.0598 |
2.4945 |
| H6 |
2.8521 |
2.1917 |
2.9758 |
1.0790 |
1.7697 |
| 2.2344 |
2.4945 |
3.0598 |
| C7 |
1.4365 |
2.0190 |
3.1804 |
1.5317 |
2.2344 |
2.2344 |
|
1.0784 |
1.0784 |
| H8 |
2.0813 |
2.7714 |
3.8850 |
2.2308 |
3.0598 |
2.4945 |
1.0784 |
| 1.7742 |
| H9 |
2.0813 |
2.7714 |
3.8850 |
2.2308 |
2.4945 |
3.0598 |
1.0784 |
1.7742 |
|
Maximum atom distance is 3.8850Å
between atoms O3 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
O3 |
128.282 |
|
O1 |
C2 |
C4 |
94.105 |
|
O1 |
C7 |
C4 |
89.768 |
|
C2 |
O1 |
C7 |
93.205 |
|
C2 |
C4 |
C7 |
82.921 |
|
O3 |
C2 |
C4 |
137.612 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C7 |
H8 |
110.899 |
|
O1 |
C7 |
H9 |
110.899 |
|
C2 |
C4 |
H5 |
114.079 |
|
C2 |
C4 |
H6 |
114.079 |
|
C4 |
C7 |
H8 |
116.371 |
|
C4 |
C7 |
H9 |
116.371 |
|
H5 |
C4 |
H6 |
110.192 |
|
H5 |
C4 |
C7 |
116.642 |
|
H6 |
C4 |
C7 |
116.642 |
|
H8 |
C7 |
H9 |
110.699 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.