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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
MP3/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4942 |
0.0000 |
|
0.4822 |
-0.1083 |
0.0000 |
C2 |
-0.2348 |
-0.9422 |
0.0000 |
|
-0.9708 |
-0.0227 |
0.0000 |
C3 |
-0.4747 |
-2.1238 |
0.0000 |
|
-2.1762 |
0.0021 |
0.0000 |
O4 |
1.3164 |
0.7794 |
0.0000 |
|
1.0488 |
1.1137 |
0.0000 |
O5 |
-0.8720 |
1.3268 |
0.0000 |
|
1.1036 |
-1.1415 |
0.0000 |
H6 |
-0.6818 |
-3.1708 |
0.0000 |
|
-3.2431 |
0.0293 |
0.0000 |
H7 |
1.3842 |
1.7519 |
0.0000 |
|
2.0126 |
0.9668 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
C1 |
|
1.4555 |
2.6607 |
1.3469 |
1.2057 |
3.7278 |
1.8703 |
C2 |
1.4555 |
|
1.2056 |
2.3174 |
2.3568 |
2.2729 |
3.1432 |
C3 |
2.6607 |
1.2056 |
| 3.4112 |
3.4734 |
1.0673 |
4.2984 |
O4 |
1.3469 |
2.3174 |
3.4112 |
| 2.2558 |
4.4268 |
0.9749 |
O5 |
1.2057 |
2.3568 |
3.4734 |
2.2558 |
| 4.5016 |
2.2959 |
H6 |
3.7278 |
2.2729 |
1.0673 |
4.4268 |
4.5016 |
| 5.3387 |
H7 |
1.8703 |
3.1432 |
4.2984 |
0.9749 |
2.2959 |
5.3387 |
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Maximum atom distance is 5.3387Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
177.810 |
|
C2 |
C1 |
O4 |
111.510 |
C2 |
C1 |
O5 |
124.392 |
|
O4 |
C1 |
O5 |
124.098 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O4 |
H7 |
106.216 |
|
C2 |
C3 |
H6 |
179.717 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.