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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
QCISD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4948 |
0.0000 |
|
0.4829 |
-0.1082 |
0.0000 |
| C2 |
-0.2310 |
-0.9436 |
0.0000 |
|
-0.9712 |
-0.0192 |
0.0000 |
| C3 |
-0.4788 |
-2.1305 |
0.0000 |
|
-2.1837 |
-0.0016 |
0.0000 |
| O4 |
1.3221 |
0.7795 |
0.0000 |
|
1.0496 |
1.1197 |
0.0000 |
| O5 |
-0.8768 |
1.3329 |
0.0000 |
|
1.1090 |
-1.1470 |
0.0000 |
| H6 |
-0.6884 |
-3.1796 |
0.0000 |
|
-3.2532 |
0.0232 |
0.0000 |
| H7 |
1.3859 |
1.7561 |
0.0000 |
|
2.0166 |
0.9685 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
| C1 |
|
1.4568 |
2.6686 |
1.3524 |
1.2129 |
3.7384 |
1.8739 |
| C2 |
1.4568 |
|
1.2125 |
2.3197 |
2.3663 |
2.2824 |
3.1468 |
| C3 |
2.6686 |
1.2125 |
| 3.4222 |
3.4862 |
1.0699 |
4.3108 |
| O4 |
1.3524 |
2.3197 |
3.4222 |
| 2.2675 |
4.4403 |
0.9787 |
| O5 |
1.2129 |
2.3663 |
3.4862 |
2.2675 |
| 4.5165 |
2.3019 |
| H6 |
3.7384 |
2.2824 |
1.0699 |
4.4403 |
4.5165 |
| 5.3539 |
| H7 |
1.8739 |
3.1468 |
4.3108 |
0.9787 |
2.3019 |
5.3539 |
|
Maximum atom distance is 5.3539Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
177.331 |
|
C2 |
C1 |
O4 |
111.275 |
|
C2 |
C1 |
O5 |
124.581 |
|
O4 |
C1 |
O5 |
124.144 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
H7 |
105.888 |
|
C2 |
C3 |
H6 |
179.505 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.