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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/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.5001 |
0.0000 |
|
0.4881 |
-0.1090 |
0.0000 |
C2 |
-0.2412 |
-0.9414 |
0.0000 |
|
-0.9713 |
-0.0303 |
0.0000 |
C3 |
-0.4736 |
-2.1287 |
0.0000 |
|
-2.1807 |
0.0017 |
0.0000 |
O4 |
1.3173 |
0.7754 |
0.0000 |
|
1.0438 |
1.1167 |
0.0000 |
O5 |
-0.8687 |
1.3316 |
0.0000 |
|
1.1103 |
-1.1380 |
0.0000 |
H6 |
-0.6841 |
-3.1744 |
0.0000 |
|
-3.2472 |
0.0241 |
0.0000 |
H7 |
1.3840 |
1.7383 |
0.0000 |
|
1.9981 |
0.9720 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
C1 |
|
1.4615 |
2.6711 |
1.3458 |
1.2025 |
3.7376 |
1.8570 |
C2 |
1.4615 |
|
1.2099 |
2.3187 |
2.3580 |
2.2765 |
3.1340 |
C3 |
2.6711 |
1.2099 |
| 3.4119 |
3.4828 |
1.0667 |
4.2900 |
O4 |
1.3458 |
2.3187 |
3.4119 |
| 2.2557 |
4.4279 |
0.9652 |
O5 |
1.2025 |
2.3580 |
3.4828 |
2.2557 |
| 4.5097 |
2.2892 |
H6 |
3.7376 |
2.2765 |
1.0667 |
4.4279 |
4.5097 |
| 5.3302 |
H7 |
1.8570 |
3.1340 |
4.2900 |
0.9652 |
2.2892 |
5.3302 |
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Maximum atom distance is 5.3302Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
178.424 |
|
C2 |
C1 |
O4 |
111.301 |
C2 |
C1 |
O5 |
124.245 |
|
O4 |
C1 |
O5 |
124.454 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O4 |
H7 |
105.766 |
|
C2 |
C3 |
H6 |
179.692 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.