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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
G2
This model chemistry uses a geometry from
MP2=FULL/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4909 |
0.0000 |
|
0.4785 |
0.1099 |
0.0000 |
C2 |
-0.2202 |
-0.9393 |
0.0000 |
|
-0.8662 |
-0.4249 |
0.0000 |
C3 |
-0.4776 |
-2.1303 |
0.0000 |
|
-1.9693 |
-0.9426 |
0.0000 |
O4 |
1.3217 |
0.7824 |
0.0000 |
|
0.4665 |
1.4633 |
0.0000 |
O5 |
-0.8841 |
1.3285 |
0.0000 |
|
1.4928 |
-0.5642 |
0.0000 |
H6 |
-0.6891 |
-3.1765 |
0.0000 |
|
-2.9415 |
-1.3829 |
0.0000 |
H7 |
1.3752 |
1.7616 |
0.0000 |
|
1.4089 |
1.7348 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
C1 |
|
1.4471 |
2.6644 |
1.3534 |
1.2179 |
3.7316 |
1.8724 |
C2 |
1.4471 |
|
1.2185 |
2.3112 |
2.3631 |
2.2858 |
3.1369 |
C3 |
2.6644 |
1.2185 |
| 3.4237 |
3.4827 |
1.0673 |
4.3105 |
O4 |
1.3534 |
2.3112 |
3.4237 |
| 2.2724 |
4.4402 |
0.9807 |
O5 |
1.2179 |
2.3631 |
3.4827 |
2.2724 |
| 4.5092 |
2.3005 |
H6 |
3.7316 |
2.2858 |
1.0673 |
4.4402 |
4.5092 |
| 5.3522 |
H7 |
1.8724 |
3.1369 |
4.3105 |
0.9807 |
2.3005 |
5.3522 |
|
Maximum atom distance is 5.3522Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
179.397 |
|
C2 |
C1 |
O4 |
112.606 |
C2 |
C1 |
O5 |
124.501 |
|
O4 |
C1 |
O5 |
122.893 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O4 |
H7 |
107.464 |
|
C2 |
C3 |
H6 |
179.954 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.