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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
BLYP/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4790 |
0.0000 |
|
0.4634 |
-0.1215 |
0.0000 |
| C2 |
-0.2136 |
-0.9498 |
0.0000 |
|
-0.9729 |
0.0344 |
0.0000 |
| C3 |
-0.5612 |
-2.1148 |
0.0000 |
|
-2.1880 |
-0.0063 |
0.0000 |
| O4 |
1.3755 |
0.7535 |
0.0000 |
|
1.0778 |
1.1394 |
0.0000 |
| O5 |
-0.8737 |
1.3590 |
0.0000 |
|
1.0928 |
-1.1899 |
0.0000 |
| H6 |
-0.8321 |
-3.1486 |
0.0000 |
|
-3.2567 |
-0.0061 |
0.0000 |
| H7 |
1.4665 |
1.7622 |
0.0000 |
|
2.0766 |
0.9714 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
| C1 |
|
1.4447 |
2.6538 |
1.4026 |
1.2400 |
3.7218 |
1.9486 |
| C2 |
1.4447 |
|
1.2158 |
2.3295 |
2.4013 |
2.2842 |
3.1902 |
| C3 |
2.6538 |
1.2158 |
| 3.4609 |
3.4878 |
1.0687 |
4.3752 |
| O4 |
1.4026 |
2.3295 |
3.4609 |
| 2.3293 |
4.4833 |
1.0129 |
| O5 |
1.2400 |
2.4013 |
3.4878 |
2.3293 |
| 4.5078 |
2.3747 |
| H6 |
3.7218 |
2.2842 |
1.0687 |
4.4833 |
4.5078 |
| 5.4222 |
| H7 |
1.9486 |
3.1902 |
4.3752 |
1.0129 |
2.3747 |
5.4222 |
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Maximum atom distance is 5.4222Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
171.889 |
|
C2 |
C1 |
O4 |
109.786 |
|
C2 |
C1 |
O5 |
126.701 |
|
O4 |
C1 |
O5 |
123.513 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
H7 |
106.434 |
|
C2 |
C3 |
H6 |
178.070 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.