|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C3H4O2 (2-Propenoic acid)
1A' CS
1910171554
InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5) INChIKey=NIXOWILDQLNWCW-UHFFFAOYSA-N
HF/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.3178 |
0.3754 |
0.0000 |
|
0.1371 |
1.3633 |
0.0000 |
| H2 |
1.7218 |
1.2294 |
0.0000 |
|
0.9064 |
1.9117 |
0.0000 |
| O3 |
-0.4641 |
1.6428 |
0.0000 |
|
1.6989 |
-0.1670 |
0.0000 |
| C4 |
0.0000 |
0.5556 |
0.0000 |
|
0.5469 |
0.0980 |
0.0000 |
| C5 |
-0.8047 |
-0.6802 |
0.0000 |
|
-0.5276 |
-0.9120 |
0.0000 |
| H6 |
-1.8634 |
-0.5184 |
0.0000 |
|
-0.1815 |
-1.9256 |
0.0000 |
| C7 |
-0.2859 |
-1.8858 |
0.0000 |
|
-1.8057 |
-0.6141 |
0.0000 |
| H8 |
0.7735 |
-2.0420 |
0.0000 |
|
-2.1464 |
0.4011 |
0.0000 |
| H9 |
-0.9175 |
-2.7521 |
0.0000 |
|
-2.5470 |
-1.3887 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
H2 |
O3 |
C4 |
C5 |
H6 |
C7 |
H8 |
H9 |
| O1 |
|
0.9448 |
2.1866 |
1.3300 |
2.3705 |
3.3043 |
2.7722 |
2.4779 |
3.8442 |
| H2 |
0.9448 |
| 2.2247 |
1.8490 |
3.1670 |
3.9885 |
3.7062 |
3.4061 |
4.7769 |
| O3 |
2.1866 |
2.2247 |
|
1.1821 |
2.3478 |
2.5746 |
3.5330 |
3.8870 |
4.4181 |
| C4 |
1.3300 |
1.8490 |
1.1821 |
|
1.4747 |
2.1507 |
2.4580 |
2.7103 |
3.4325 |
| C5 |
2.3705 |
3.1670 |
2.3478 |
1.4747 |
|
1.0710 |
1.3124 |
2.0844 |
2.0749 |
| H6 |
3.3043 |
3.9885 |
2.5746 |
2.1507 |
1.0710 |
| 2.0876 |
3.0454 |
2.4257 |
| C7 |
2.7722 |
3.7062 |
3.5330 |
2.4580 |
1.3124 |
2.0876 |
|
1.0709 |
1.0721 |
| H8 |
2.4779 |
3.4061 |
3.8870 |
2.7103 |
2.0844 |
3.0454 |
1.0709 |
| 1.8341 |
| H9 |
3.8442 |
4.7769 |
4.4181 |
3.4325 |
2.0749 |
2.4257 |
1.0721 |
1.8341 |
|
Maximum atom distance is 4.7769Å
between atoms H2 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C4 |
O3 |
120.903 |
|
O1 |
C4 |
C5 |
115.284 |
|
O3 |
C4 |
C5 |
123.813 |
|
C4 |
C5 |
C7 |
123.649 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
O1 |
C4 |
107.538 |
|
C4 |
C5 |
H6 |
114.375 |
|
C5 |
C7 |
H8 |
121.668 |
|
C5 |
C7 |
H9 |
120.622 |
|
H6 |
C5 |
C7 |
121.975 |
|
H8 |
C7 |
H9 |
117.709 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.