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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
PBE1PBE/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4887 |
0.0000 |
|
0.4769 |
-0.1065 |
0.0000 |
| C2 |
-0.2214 |
-0.9377 |
0.0000 |
|
-0.9634 |
-0.0117 |
0.0000 |
| C3 |
-0.4646 |
-2.1123 |
0.0000 |
|
-2.1627 |
0.0070 |
0.0000 |
| O4 |
1.3064 |
0.7884 |
0.0000 |
|
1.0542 |
1.1031 |
0.0000 |
| O5 |
-0.8784 |
1.3077 |
0.0000 |
|
1.0848 |
-1.1423 |
0.0000 |
| H6 |
-0.6804 |
-3.1554 |
0.0000 |
|
-3.2278 |
0.0238 |
0.0000 |
| H7 |
1.3717 |
1.7542 |
0.0000 |
|
2.0111 |
0.9563 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
| C1 |
|
1.4434 |
2.6421 |
1.3403 |
1.2010 |
3.7071 |
1.8664 |
| C2 |
1.4434 |
|
1.1995 |
2.3051 |
2.3395 |
2.2648 |
3.1280 |
| C3 |
2.6421 |
1.1995 |
| 3.3985 |
3.4449 |
1.0653 |
4.2804 |
| O4 |
1.3403 |
2.3051 |
3.3985 |
| 2.2457 |
4.4160 |
0.9681 |
| O5 |
1.2010 |
2.3395 |
3.4449 |
2.2457 |
| 4.4675 |
2.2940 |
| H6 |
3.7071 |
2.2648 |
1.0653 |
4.4160 |
4.4675 |
| 5.3213 |
| H7 |
1.8664 |
3.1280 |
4.2804 |
0.9681 |
2.2940 |
5.3213 |
|
Maximum atom distance is 5.3213Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
177.125 |
|
C2 |
C1 |
O4 |
111.742 |
|
C2 |
C1 |
O5 |
124.176 |
|
O4 |
C1 |
O5 |
124.082 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
H7 |
106.789 |
|
C2 |
C3 |
H6 |
179.993 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.