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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
HSEh1PBE/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5696 |
0.0000 |
|
0.5579 |
-0.1147 |
0.0000 |
| C2 |
-0.6051 |
-0.8085 |
0.0000 |
|
-0.9138 |
-0.4299 |
0.0000 |
| C3 |
0.4412 |
-1.9080 |
0.0000 |
|
-1.7801 |
0.8164 |
0.0000 |
| O4 |
-0.9486 |
1.5281 |
0.0000 |
|
1.3058 |
-1.2369 |
0.0000 |
| O5 |
1.1804 |
0.8249 |
0.0000 |
|
1.0457 |
0.9901 |
0.0000 |
| H6 |
-1.2672 |
-0.8762 |
0.8716 |
|
-1.1135 |
-1.0648 |
0.8716 |
| H7 |
-1.2672 |
-0.8762 |
-0.8716 |
|
-1.1135 |
-1.0648 |
-0.8716 |
| H8 |
-0.0343 |
-2.8921 |
0.0000 |
|
-2.8398 |
0.5488 |
0.0000 |
| H9 |
1.0847 |
-1.8347 |
-0.8799 |
|
-1.5787 |
1.4320 |
-0.8799 |
| H10 |
1.0847 |
-1.8347 |
0.8799 |
|
-1.5787 |
1.4320 |
0.8799 |
| H11 |
-0.4721 |
2.3714 |
0.0000 |
|
2.2278 |
-0.9400 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5051 |
2.5166 |
1.3486 |
1.2077 |
2.1109 |
2.1109 |
3.4619 |
2.7806 |
2.7806 |
1.8627 |
| C2 |
1.5051 |
|
1.5179 |
2.3617 |
2.4199 |
1.0967 |
1.0967 |
2.1604 |
2.1640 |
2.1640 |
3.1827 |
| C3 |
2.5166 |
1.5179 |
| 3.7066 |
2.8311 |
2.1779 |
2.1779 |
1.0930 |
1.0926 |
1.0926 |
4.3759 |
| O4 |
1.3486 |
2.3617 |
3.7066 |
| 2.2421 |
2.5773 |
2.5773 |
4.5138 |
4.0271 |
4.0271 |
0.9686 |
| O5 |
1.2077 |
2.4199 |
2.8311 |
2.2421 |
| 3.1055 |
3.1055 |
3.9105 |
2.8030 |
2.8030 |
2.2633 |
| H6 |
2.1109 |
1.0967 |
2.1779 |
2.5773 |
3.1055 |
| 1.7432 |
2.5186 |
3.0852 |
2.5398 |
3.4553 |
| H7 |
2.1109 |
1.0967 |
2.1779 |
2.5773 |
3.1055 |
1.7432 |
| 2.5186 |
2.5398 |
3.0852 |
3.4553 |
| H8 |
3.4619 |
2.1604 |
1.0930 |
4.5138 |
3.9105 |
2.5186 |
2.5186 |
| 1.7733 |
1.7733 |
5.2817 |
| H9 |
2.7806 |
2.1640 |
1.0926 |
4.0271 |
2.8030 |
3.0852 |
2.5398 |
1.7733 |
| 1.7599 |
4.5706 |
| H10 |
2.7806 |
2.1640 |
1.0926 |
4.0271 |
2.8030 |
2.5398 |
3.0852 |
1.7733 |
1.7599 |
| 4.5706 |
| H11 |
1.8627 |
3.1827 |
4.3759 |
0.9686 |
2.2633 |
3.4553 |
3.4553 |
5.2817 |
4.5706 |
4.5706 |
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Maximum atom distance is 5.2817Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.715 |
|
C2 |
C1 |
O4 |
111.594 |
|
C2 |
C1 |
O5 |
125.911 |
|
O4 |
C1 |
O5 |
122.494 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.416 |
|
C1 |
C2 |
H7 |
107.416 |
|
C1 |
O4 |
H11 |
105.836 |
|
C2 |
C3 |
H8 |
110.627 |
|
C2 |
C3 |
H9 |
110.940 |
|
C2 |
C3 |
H10 |
110.940 |
|
C3 |
C2 |
H6 |
111.803 |
|
C3 |
C2 |
H7 |
111.803 |
|
H6 |
C2 |
H7 |
105.270 |
|
H8 |
C3 |
H9 |
108.463 |
|
H8 |
C3 |
H10 |
108.463 |
|
H9 |
C3 |
H10 |
107.292 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.