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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
MP2=FULL/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5805 |
0.0000 |
|
0.5700 |
-0.1098 |
0.0000 |
| C2 |
-0.6159 |
-0.8597 |
0.0000 |
|
-0.9607 |
-0.4422 |
0.0000 |
| C3 |
0.4894 |
-1.9569 |
0.0000 |
|
-1.8290 |
0.8507 |
0.0000 |
| O4 |
-1.0307 |
1.5558 |
0.0000 |
|
1.3328 |
-1.3064 |
0.0000 |
| O5 |
1.2166 |
0.8957 |
0.0000 |
|
1.1097 |
1.0252 |
0.0000 |
| H6 |
-1.2645 |
-0.9641 |
0.8909 |
|
-1.1859 |
-1.0593 |
0.8909 |
| H7 |
-1.2645 |
-0.9641 |
-0.8909 |
|
-1.1859 |
-1.0593 |
-0.8909 |
| H8 |
0.0331 |
-2.9613 |
0.0000 |
|
-2.9016 |
0.5927 |
0.0000 |
| H9 |
1.1301 |
-1.8636 |
-0.8930 |
|
-1.6161 |
1.4622 |
-0.8930 |
| H10 |
1.1301 |
-1.8636 |
0.8930 |
|
-1.6161 |
1.4622 |
0.8930 |
| H11 |
-0.4921 |
2.4206 |
0.0000 |
|
2.2839 |
-0.9411 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5664 |
2.5842 |
1.4190 |
1.2567 |
2.1859 |
2.1859 |
3.5420 |
2.8369 |
2.8369 |
1.9048 |
| C2 |
1.5664 |
|
1.5574 |
2.4509 |
2.5376 |
1.1069 |
1.1069 |
2.1996 |
2.2032 |
2.2032 |
3.2827 |
| C3 |
2.5842 |
1.5574 |
| 3.8275 |
2.9438 |
2.2035 |
2.2035 |
1.1032 |
1.1031 |
1.1031 |
4.4862 |
| O4 |
1.4190 |
2.4509 |
3.8275 |
| 2.3422 |
2.6830 |
2.6830 |
4.6407 |
4.1423 |
4.1423 |
1.0188 |
| O5 |
1.2567 |
2.5376 |
2.9438 |
2.3422 |
| 3.2262 |
3.2262 |
4.0345 |
2.9015 |
2.9015 |
2.2902 |
| H6 |
2.1859 |
1.1069 |
2.2035 |
2.6830 |
3.2262 |
| 1.7818 |
2.5429 |
3.1186 |
2.5580 |
3.5842 |
| H7 |
2.1859 |
1.1069 |
2.2035 |
2.6830 |
3.2262 |
1.7818 |
| 2.5429 |
2.5580 |
3.1186 |
3.5842 |
| H8 |
3.5420 |
2.1996 |
1.1032 |
4.6407 |
4.0345 |
2.5429 |
2.5429 |
| 1.7905 |
1.7905 |
5.4075 |
| H9 |
2.8369 |
2.2032 |
1.1031 |
4.1423 |
2.9015 |
3.1186 |
2.5580 |
1.7905 |
| 1.7860 |
4.6673 |
| H10 |
2.8369 |
2.2032 |
1.1031 |
4.1423 |
2.9015 |
2.5580 |
3.1186 |
1.7905 |
1.7860 |
| 4.6673 |
| H11 |
1.9048 |
3.2827 |
4.4862 |
1.0188 |
2.2902 |
3.5842 |
3.5842 |
5.4075 |
4.6673 |
4.6673 |
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Maximum atom distance is 5.4075Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.636 |
|
C2 |
C1 |
O4 |
110.265 |
|
C2 |
C1 |
O5 |
127.680 |
|
O4 |
C1 |
O5 |
122.055 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
108.488 |
|
C1 |
C2 |
H7 |
108.488 |
|
C1 |
O4 |
H11 |
101.507 |
|
C2 |
C3 |
H8 |
110.362 |
|
C2 |
C3 |
H9 |
110.650 |
|
C2 |
C3 |
H10 |
110.650 |
|
C3 |
C2 |
H6 |
110.450 |
|
C3 |
C2 |
H7 |
110.450 |
|
H6 |
C2 |
H7 |
107.192 |
|
H8 |
C3 |
H9 |
108.498 |
|
H8 |
C3 |
H10 |
108.498 |
|
H9 |
C3 |
H10 |
108.107 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.