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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 CH3CH2COOH (Propanoic Acid)
1A' CS
1910171554
InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5) INChIKey=XBDQKXXYIPTUBI-UHFFFAOYSA-N
CCD/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5753 |
0.0000 |
|
0.5652 |
-0.1069 |
0.0000 |
| C2 |
-0.6074 |
-0.8136 |
0.0000 |
|
-0.9123 |
-0.4455 |
0.0000 |
| C3 |
0.4529 |
-1.9154 |
0.0000 |
|
-1.7978 |
0.8011 |
0.0000 |
| O4 |
-0.9575 |
1.5330 |
0.0000 |
|
1.3283 |
-1.2258 |
0.0000 |
| O5 |
1.1789 |
0.8290 |
0.0000 |
|
1.0338 |
1.0042 |
0.0000 |
| H6 |
-1.2711 |
-0.8844 |
0.8815 |
|
-1.1053 |
-1.0845 |
0.8815 |
| H7 |
-1.2711 |
-0.8844 |
-0.8815 |
|
-1.1053 |
-1.0845 |
-0.8815 |
| H8 |
-0.0238 |
-2.9104 |
0.0000 |
|
-2.8641 |
0.5177 |
0.0000 |
| H9 |
1.1000 |
-1.8357 |
-0.8896 |
|
-1.5992 |
1.4221 |
-0.8896 |
| H10 |
1.1000 |
-1.8357 |
0.8896 |
|
-1.5992 |
1.4221 |
0.8896 |
| H11 |
-0.4783 |
2.3765 |
0.0000 |
|
2.2462 |
-0.9118 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5158 |
2.5315 |
1.3543 |
1.2059 |
2.1268 |
2.1268 |
3.4858 |
2.7954 |
2.7954 |
1.8637 |
| C2 |
1.5158 |
|
1.5291 |
2.3725 |
2.4267 |
1.1057 |
1.1057 |
2.1765 |
2.1797 |
2.1797 |
3.1927 |
| C3 |
2.5315 |
1.5291 |
| 3.7257 |
2.8388 |
2.1936 |
2.1936 |
1.1033 |
1.1030 |
1.1030 |
4.3918 |
| O4 |
1.3543 |
2.3725 |
3.7257 |
| 2.2494 |
2.5922 |
2.5922 |
4.5404 |
4.0463 |
4.0463 |
0.9701 |
| O5 |
1.2059 |
2.4267 |
2.8388 |
2.2494 |
| 3.1170 |
3.1170 |
3.9281 |
2.8104 |
2.8104 |
2.2674 |
| H6 |
2.1268 |
1.1057 |
2.1936 |
2.5922 |
3.1170 |
| 1.7629 |
2.5372 |
3.1087 |
2.5548 |
3.4698 |
| H7 |
2.1268 |
1.1057 |
2.1936 |
2.5922 |
3.1170 |
1.7629 |
| 2.5372 |
2.5548 |
3.1087 |
3.4698 |
| H8 |
3.4858 |
2.1765 |
1.1033 |
4.5404 |
3.9281 |
2.5372 |
2.5372 |
| 1.7915 |
1.7915 |
5.3064 |
| H9 |
2.7954 |
2.1797 |
1.1030 |
4.0463 |
2.8104 |
3.1087 |
2.5548 |
1.7915 |
| 1.7793 |
4.5853 |
| H10 |
2.7954 |
2.1797 |
1.1030 |
4.0463 |
2.8104 |
2.5548 |
3.1087 |
1.7915 |
1.7793 |
| 4.5853 |
| H11 |
1.8637 |
3.1927 |
4.3918 |
0.9701 |
2.2674 |
3.4698 |
3.4698 |
5.3064 |
4.5853 |
4.5853 |
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Maximum atom distance is 5.3064Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.481 |
|
C2 |
C1 |
O4 |
111.386 |
|
C2 |
C1 |
O5 |
125.769 |
|
O4 |
C1 |
O5 |
122.845 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.412 |
|
C1 |
C2 |
H7 |
107.412 |
|
C1 |
O4 |
H11 |
105.407 |
|
C2 |
C3 |
H8 |
110.503 |
|
C2 |
C3 |
H9 |
110.776 |
|
C2 |
C3 |
H10 |
110.776 |
|
C3 |
C2 |
H6 |
111.719 |
|
C3 |
C2 |
H7 |
111.719 |
|
H6 |
C2 |
H7 |
105.728 |
|
H8 |
C3 |
H9 |
108.583 |
|
H8 |
C3 |
H10 |
108.583 |
|
H9 |
C3 |
H10 |
107.526 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.