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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
MP2/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-1.0349 |
-0.2709 |
0.0000 |
|
-0.2365 |
-1.0433 |
0.0000 |
| C2 |
0.0000 |
0.6226 |
0.0000 |
|
0.6223 |
0.0206 |
0.0000 |
| O3 |
-0.0575 |
1.8108 |
0.0000 |
|
1.8118 |
0.0024 |
0.0000 |
| C4 |
1.0866 |
-0.4530 |
0.0000 |
|
-0.4887 |
1.0710 |
0.0000 |
| H5 |
1.7068 |
-0.4573 |
0.8906 |
|
-0.5135 |
1.6908 |
0.8906 |
| H6 |
1.7068 |
-0.4573 |
-0.8906 |
|
-0.5135 |
1.6908 |
-0.8906 |
| C7 |
-0.1164 |
-1.4023 |
0.0000 |
|
-1.3976 |
-0.1628 |
0.0000 |
| H8 |
-0.2477 |
-2.0045 |
-0.8938 |
|
-1.9952 |
-0.3139 |
-0.8938 |
| H9 |
-0.2477 |
-2.0045 |
0.8938 |
|
-1.9952 |
-0.3139 |
0.8938 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
O3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
| O1 |
|
1.3672 |
2.2997 |
2.1292 |
2.8887 |
2.8887 |
1.4572 |
2.1033 |
2.1033 |
| C2 |
1.3672 |
|
1.1896 |
1.5289 |
2.2074 |
2.2074 |
2.0282 |
2.7860 |
2.7860 |
| O3 |
2.2997 |
1.1896 |
| 2.5365 |
3.0084 |
3.0084 |
3.2136 |
3.9233 |
3.9233 |
| C4 |
2.1292 |
1.5289 |
2.5365 |
|
1.0853 |
1.0853 |
1.5324 |
2.2330 |
2.2330 |
| H5 |
2.8887 |
2.2074 |
3.0084 |
1.0853 |
| 1.7812 |
2.2384 |
3.0656 |
2.4928 |
| H6 |
2.8887 |
2.2074 |
3.0084 |
1.0853 |
1.7812 |
| 2.2384 |
2.4928 |
3.0656 |
| C7 |
1.4572 |
2.0282 |
3.2136 |
1.5324 |
2.2384 |
2.2384 |
|
1.0857 |
1.0857 |
| H8 |
2.1033 |
2.7860 |
3.9233 |
2.2330 |
3.0656 |
2.4928 |
1.0857 |
| 1.7875 |
| H9 |
2.1033 |
2.7860 |
3.9233 |
2.2330 |
2.4928 |
3.0656 |
1.0857 |
1.7875 |
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Maximum atom distance is 3.9233Å
between atoms O3 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
O3 |
128.035 |
|
O1 |
C2 |
C4 |
94.482 |
|
O1 |
C7 |
C4 |
90.794 |
|
C2 |
O1 |
C7 |
91.737 |
|
C2 |
C4 |
C7 |
82.986 |
|
O3 |
C2 |
C4 |
137.483 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C7 |
H8 |
110.762 |
|
O1 |
C7 |
H9 |
110.762 |
|
C2 |
C4 |
H5 |
114.137 |
|
C2 |
C4 |
H6 |
114.137 |
|
C4 |
C7 |
H8 |
116.010 |
|
C4 |
C7 |
H9 |
116.010 |
|
H5 |
C4 |
H6 |
110.286 |
|
H5 |
C4 |
C7 |
116.502 |
|
H6 |
C4 |
C7 |
116.502 |
|
H8 |
C7 |
H9 |
110.813 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.