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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
M06-2X/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4955 |
0.0000 |
|
0.4834 |
-0.1089 |
0.0000 |
C2 |
-0.2315 |
-0.9420 |
0.0000 |
|
-0.9698 |
-0.0189 |
0.0000 |
C3 |
-0.4716 |
-2.1149 |
0.0000 |
|
-2.1668 |
0.0046 |
0.0000 |
O4 |
1.3083 |
0.7808 |
0.0000 |
|
1.0492 |
1.1047 |
0.0000 |
O5 |
-0.8687 |
1.3169 |
0.0000 |
|
1.0938 |
-1.1368 |
0.0000 |
H6 |
-0.6830 |
-3.1584 |
0.0000 |
|
-3.2313 |
0.0277 |
0.0000 |
H7 |
1.3848 |
1.7450 |
0.0000 |
|
2.0066 |
0.9675 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
C1 |
|
1.4560 |
2.6527 |
1.3390 |
1.1955 |
3.7172 |
1.8652 |
C2 |
1.4560 |
|
1.1972 |
2.3106 |
2.3470 |
2.2619 |
3.1356 |
C3 |
2.6527 |
1.1972 |
| 3.3990 |
3.4547 |
1.0647 |
4.2831 |
O4 |
1.3390 |
2.3106 |
3.3990 |
| 2.2420 |
4.4139 |
0.9672 |
O5 |
1.1955 |
2.3470 |
3.4547 |
2.2420 |
| 4.4791 |
2.2938 |
H6 |
3.7172 |
2.2619 |
1.0647 |
4.4139 |
4.4791 |
| 5.3215 |
H7 |
1.8652 |
3.1356 |
4.2831 |
0.9672 |
2.2938 |
5.3215 |
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Maximum atom distance is 5.3215Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
177.579 |
|
C2 |
C1 |
O4 |
111.449 |
C2 |
C1 |
O5 |
124.248 |
|
O4 |
C1 |
O5 |
124.302 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O4 |
H7 |
106.840 |
|
C2 |
C3 |
H6 |
179.882 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.