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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
PBEPBE/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4885 |
0.0000 |
|
0.4735 |
0.1199 |
0.0000 |
| C2 |
-0.2116 |
-0.9431 |
0.0000 |
|
-0.8623 |
-0.4366 |
0.0000 |
| C3 |
-0.4698 |
-2.1347 |
0.0000 |
|
-1.9541 |
-0.9794 |
0.0000 |
| O4 |
1.3265 |
0.7982 |
0.0000 |
|
0.4481 |
1.4818 |
0.0000 |
| O5 |
-0.8977 |
1.3194 |
0.0000 |
|
1.4994 |
-0.5463 |
0.0000 |
| H6 |
-0.6954 |
-3.1848 |
0.0000 |
|
-2.9167 |
-1.4559 |
0.0000 |
| H7 |
1.3527 |
1.7803 |
0.0000 |
|
1.3937 |
1.7483 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
| C1 |
|
1.4471 |
2.6649 |
1.3622 |
1.2232 |
3.7385 |
1.8705 |
| C2 |
1.4471 |
|
1.2193 |
2.3233 |
2.3642 |
2.2934 |
3.1406 |
| C3 |
2.6649 |
1.2193 |
| 3.4392 |
3.4805 |
1.0741 |
4.3184 |
| O4 |
1.3622 |
2.3233 |
3.4392 |
| 2.2844 |
4.4668 |
0.9824 |
| O5 |
1.2232 |
2.3642 |
3.4805 |
2.2844 |
| 4.5087 |
2.2971 |
| H6 |
3.7385 |
2.2934 |
1.0741 |
4.4668 |
4.5087 |
| 5.3709 |
| H7 |
1.8705 |
3.1406 |
4.3184 |
0.9824 |
2.2971 |
5.3709 |
|
Maximum atom distance is 5.3709Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
176.180 |
|
C2 |
C1 |
O4 |
111.549 |
|
C2 |
C1 |
O5 |
124.383 |
|
O4 |
C1 |
O5 |
124.068 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
H7 |
104.674 |
|
C2 |
C3 |
H6 |
179.898 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.