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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
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4880 |
0.0000 |
|
0.4755 |
0.1097 |
0.0000 |
| C2 |
-0.2126 |
-0.9431 |
0.0000 |
|
-0.8711 |
-0.4192 |
0.0000 |
| C3 |
-0.4725 |
-2.1341 |
0.0000 |
|
-1.9732 |
-0.9402 |
0.0000 |
| O4 |
1.3278 |
0.7964 |
0.0000 |
|
0.4775 |
1.4729 |
0.0000 |
| O5 |
-0.8959 |
1.3208 |
0.0000 |
|
1.4884 |
-0.5761 |
0.0000 |
| H6 |
-0.6992 |
-3.1851 |
0.0000 |
|
-2.9464 |
-1.3973 |
0.0000 |
| H7 |
1.3548 |
1.7826 |
0.0000 |
|
1.4324 |
1.7208 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
| C1 |
|
1.4468 |
2.6643 |
1.3632 |
1.2232 |
3.7390 |
1.8738 |
| C2 |
1.4468 |
|
1.2191 |
2.3235 |
2.3647 |
2.2942 |
3.1442 |
| C3 |
2.6643 |
1.2191 |
| 3.4393 |
3.4807 |
1.0751 |
4.3219 |
| O4 |
1.3632 |
2.3235 |
3.4393 |
| 2.2847 |
4.4677 |
0.9866 |
| O5 |
1.2232 |
2.3647 |
3.4807 |
2.2847 |
| 4.5101 |
2.2976 |
| H6 |
3.7390 |
2.2942 |
1.0751 |
4.4677 |
4.5101 |
| 5.3755 |
| H7 |
1.8738 |
3.1442 |
4.3219 |
0.9866 |
2.2976 |
5.3755 |
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Maximum atom distance is 5.3755Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
176.139 |
|
C2 |
C1 |
O4 |
111.525 |
|
C2 |
C1 |
O5 |
124.457 |
|
O4 |
C1 |
O5 |
124.018 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
H7 |
104.639 |
|
C2 |
C3 |
H6 |
179.859 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.