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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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Geometry for C3H2O2 (Propiolic acid)
1A' CS
1910171554
InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5) INChIKey=UORVCLMRJXCDCP-UHFFFAOYSA-N
CCD/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4954 |
0.0000 |
|
0.4834 |
0.1086 |
0.0000 |
| C2 |
-0.2388 |
-0.9398 |
0.0000 |
|
-0.8647 |
-0.4389 |
0.0000 |
| C3 |
-0.4748 |
-2.1173 |
0.0000 |
|
-1.9618 |
-0.9273 |
0.0000 |
| O4 |
1.3113 |
0.7751 |
0.0000 |
|
0.4689 |
1.4493 |
0.0000 |
| O5 |
-0.8642 |
1.3240 |
0.0000 |
|
1.4812 |
-0.5530 |
0.0000 |
| H6 |
-0.6833 |
-3.1593 |
0.0000 |
|
-2.9327 |
-1.3591 |
0.0000 |
| H7 |
1.3875 |
1.7368 |
0.0000 |
|
1.3905 |
1.7344 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
| C1 |
|
1.4550 |
2.6555 |
1.3408 |
1.1973 |
3.7180 |
1.8618 |
| C2 |
1.4550 |
|
1.2009 |
2.3117 |
2.3487 |
2.2635 |
3.1320 |
| C3 |
2.6555 |
1.2009 |
| 3.3994 |
3.4633 |
1.0626 |
4.2805 |
| O4 |
1.3408 |
2.3117 |
3.3994 |
| 2.2437 |
4.4111 |
0.9647 |
| O5 |
1.1973 |
2.3487 |
3.4633 |
2.2437 |
| 4.4869 |
2.2893 |
| H6 |
3.7180 |
2.2635 |
1.0626 |
4.4111 |
4.4869 |
| 5.3160 |
| H7 |
1.8618 |
3.1320 |
4.2805 |
0.9647 |
2.2893 |
5.3160 |
|
Maximum atom distance is 5.3160Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
178.111 |
|
C2 |
C1 |
O4 |
111.485 |
|
C2 |
C1 |
O5 |
124.350 |
|
O4 |
C1 |
O5 |
124.165 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
H7 |
106.569 |
|
C2 |
C3 |
H6 |
179.985 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.