|
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 CH3CH2COOH (Propanoic Acid)
1A' CS
1910171554
InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5) INChIKey=XBDQKXXYIPTUBI-UHFFFAOYSA-N
CID/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5712 |
0.0000 |
|
0.5611 |
0.1068 |
0.0000 |
| C2 |
-0.5974 |
-0.8087 |
0.0000 |
|
-0.6828 |
-0.7380 |
0.0000 |
| C3 |
0.4536 |
-1.9050 |
0.0000 |
|
-1.9562 |
0.0895 |
0.0000 |
| O4 |
-0.9481 |
1.5162 |
0.0000 |
|
1.6667 |
-0.6480 |
0.0000 |
| O5 |
1.1624 |
0.8338 |
0.0000 |
|
0.6018 |
1.2978 |
0.0000 |
| H6 |
-1.2514 |
-0.8797 |
0.8678 |
|
-0.6302 |
-1.3938 |
0.8678 |
| H7 |
-1.2514 |
-0.8797 |
-0.8678 |
|
-0.6302 |
-1.3938 |
-0.8678 |
| H8 |
-0.0197 |
-2.8834 |
0.0000 |
|
-2.8289 |
-0.5583 |
0.0000 |
| H9 |
1.0918 |
-1.8337 |
-0.8755 |
|
-2.0054 |
0.7298 |
-0.8755 |
| H10 |
1.0918 |
-1.8337 |
0.8755 |
|
-2.0054 |
0.7298 |
0.8755 |
| H11 |
-0.5125 |
2.3650 |
0.0000 |
|
2.4191 |
-0.0614 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5037 |
2.5174 |
1.3387 |
1.1917 |
2.1033 |
2.1033 |
3.4546 |
2.7824 |
2.7824 |
1.8656 |
| C2 |
1.5037 |
|
1.5187 |
2.3513 |
2.4072 |
1.0889 |
1.0889 |
2.1536 |
2.1611 |
2.1611 |
3.1749 |
| C3 |
2.5174 |
1.5187 |
| 3.6972 |
2.8290 |
2.1706 |
2.1706 |
1.0868 |
1.0858 |
1.0858 |
4.3779 |
| O4 |
1.3387 |
2.3513 |
3.6972 |
| 2.2181 |
2.5662 |
2.5662 |
4.4965 |
4.0186 |
4.0186 |
0.9540 |
| O5 |
1.1917 |
2.4072 |
2.8290 |
2.2181 |
| 3.0847 |
3.0847 |
3.9006 |
2.8083 |
2.8083 |
2.2693 |
| H6 |
2.1033 |
1.0889 |
2.1706 |
2.5662 |
3.0847 |
| 1.7355 |
2.5070 |
3.0724 |
2.5300 |
3.4390 |
| H7 |
2.1033 |
1.0889 |
2.1706 |
2.5662 |
3.0847 |
1.7355 |
| 2.5070 |
2.5300 |
3.0724 |
3.4390 |
| H8 |
3.4546 |
2.1536 |
1.0868 |
4.4965 |
3.9006 |
2.5070 |
2.5070 |
| 1.7617 |
1.7617 |
5.2715 |
| H9 |
2.7824 |
2.1611 |
1.0858 |
4.0186 |
2.8083 |
3.0724 |
2.5300 |
1.7617 |
| 1.7509 |
4.5792 |
| H10 |
2.7824 |
2.1611 |
1.0858 |
4.0186 |
2.8083 |
2.5300 |
3.0724 |
1.7617 |
1.7509 |
| 4.5792 |
| H11 |
1.8656 |
3.1749 |
4.3779 |
0.9540 |
2.2693 |
3.4390 |
3.4390 |
5.2715 |
4.5792 |
4.5792 |
|
Maximum atom distance is 5.2715Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.800 |
|
C2 |
C1 |
O4 |
111.499 |
|
C2 |
C1 |
O5 |
126.138 |
|
O4 |
C1 |
O5 |
122.363 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.361 |
|
C1 |
C2 |
H7 |
107.361 |
|
C1 |
O4 |
H11 |
107.738 |
|
C2 |
C3 |
H8 |
110.394 |
|
C2 |
C3 |
H9 |
111.061 |
|
C2 |
C3 |
H10 |
111.061 |
|
C3 |
C2 |
H6 |
111.630 |
|
C3 |
C2 |
H7 |
111.630 |
|
H6 |
C2 |
H7 |
105.668 |
|
H8 |
C3 |
H9 |
108.368 |
|
H8 |
C3 |
H10 |
108.368 |
|
H9 |
C3 |
H10 |
107.477 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.