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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/aug-cc-pVDZ
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 |
|
0.4761 |
-0.1071 |
0.0000 |
| C2 |
-0.2056 |
-0.9447 |
0.0000 |
|
-0.9668 |
0.0067 |
0.0000 |
| C3 |
-0.4717 |
-2.1382 |
0.0000 |
|
-2.1896 |
0.0090 |
0.0000 |
| O4 |
1.3271 |
0.8078 |
0.0000 |
|
1.0794 |
1.1175 |
0.0000 |
| O5 |
-0.9018 |
1.3137 |
0.0000 |
|
1.0838 |
-1.1681 |
0.0000 |
| H6 |
-0.6993 |
-3.1917 |
0.0000 |
|
-3.2673 |
0.0182 |
0.0000 |
| H7 |
1.3609 |
1.7891 |
0.0000 |
|
2.0441 |
0.9351 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
| C1 |
|
1.4474 |
2.6682 |
1.3651 |
1.2227 |
3.7455 |
1.8828 |
| C2 |
1.4474 |
|
1.2227 |
2.3283 |
2.3633 |
2.3005 |
3.1508 |
| C3 |
2.6682 |
1.2227 |
| 3.4518 |
3.4785 |
1.0778 |
4.3338 |
| O4 |
1.3651 |
2.3283 |
3.4518 |
| 2.2856 |
4.4836 |
0.9818 |
| O5 |
1.2227 |
2.3633 |
3.4785 |
2.2856 |
| 4.5099 |
2.3121 |
| H6 |
3.7455 |
2.3005 |
1.0778 |
4.4836 |
4.5099 |
| 5.3900 |
| H7 |
1.8828 |
3.1508 |
4.3338 |
0.9818 |
2.3121 |
5.3900 |
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Maximum atom distance is 5.3900Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
175.597 |
|
C2 |
C1 |
O4 |
111.718 |
|
C2 |
C1 |
O5 |
124.311 |
|
O4 |
C1 |
O5 |
123.971 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
H7 |
105.521 |
|
C2 |
C3 |
H6 |
179.618 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.