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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 |
0.4880 |
0.0000 |
|
0.4763 |
0.1066 |
0.0000 |
| C2 |
-0.2127 |
-0.9430 |
0.0000 |
|
-0.8738 |
-0.4135 |
0.0000 |
| C3 |
-0.4726 |
-2.1341 |
0.0000 |
|
-1.9794 |
-0.9272 |
0.0000 |
| O4 |
1.3279 |
0.7963 |
0.0000 |
|
0.4871 |
1.4697 |
0.0000 |
| O5 |
-0.8958 |
1.3209 |
0.0000 |
|
1.4846 |
-0.5858 |
0.0000 |
| H6 |
-0.6993 |
-3.1850 |
0.0000 |
|
-2.9555 |
-1.3779 |
0.0000 |
| H7 |
1.3548 |
1.7824 |
0.0000 |
|
1.4436 |
1.7113 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
| C1 |
|
1.4468 |
2.6644 |
1.3632 |
1.2232 |
3.7391 |
1.8738 |
| C2 |
1.4468 |
|
1.2191 |
2.3235 |
2.3647 |
2.2942 |
3.1441 |
| C3 |
2.6644 |
1.2191 |
| 3.4393 |
3.4808 |
1.0751 |
4.3219 |
| O4 |
1.3632 |
2.3235 |
3.4393 |
| 2.2847 |
4.4677 |
0.9865 |
| O5 |
1.2232 |
2.3647 |
3.4808 |
2.2847 |
| 4.5102 |
2.2975 |
| H6 |
3.7391 |
2.2942 |
1.0751 |
4.4677 |
4.5102 |
| 5.3755 |
| H7 |
1.8738 |
3.1441 |
4.3219 |
0.9865 |
2.2975 |
5.3755 |
|
Maximum atom distance is 5.3755Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
176.144 |
|
C2 |
C1 |
O4 |
111.523 |
|
C2 |
C1 |
O5 |
124.460 |
|
O4 |
C1 |
O5 |
124.017 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
H7 |
104.636 |
|
C2 |
C3 |
H6 |
179.865 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.