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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
MP2/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5703 |
0.0000 |
|
0.5594 |
-0.1107 |
0.0000 |
| C2 |
-0.6059 |
-0.8122 |
0.0000 |
|
-0.9143 |
-0.4368 |
0.0000 |
| C3 |
0.4531 |
-1.9076 |
0.0000 |
|
-1.7834 |
0.8146 |
0.0000 |
| O4 |
-0.9621 |
1.5268 |
0.0000 |
|
1.3111 |
-1.2400 |
0.0000 |
| O5 |
1.1809 |
0.8281 |
0.0000 |
|
1.0415 |
0.9978 |
0.0000 |
| H6 |
-1.2604 |
-0.8826 |
0.8752 |
|
-1.1104 |
-1.0651 |
0.8752 |
| H7 |
-1.2604 |
-0.8826 |
-0.8752 |
|
-1.1104 |
-1.0651 |
-0.8752 |
| H8 |
-0.0172 |
-2.8939 |
0.0000 |
|
-2.8422 |
0.5447 |
0.0000 |
| H9 |
1.0926 |
-1.8244 |
-0.8811 |
|
-1.5777 |
1.4258 |
-0.8811 |
| H10 |
1.0926 |
-1.8244 |
0.8811 |
|
-1.5777 |
1.4258 |
0.8811 |
| H11 |
-0.4816 |
2.3660 |
0.0000 |
|
2.2276 |
-0.9315 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5094 |
2.5190 |
1.3567 |
1.2088 |
2.1131 |
2.1131 |
3.4642 |
2.7757 |
2.7757 |
1.8592 |
| C2 |
1.5094 |
|
1.5236 |
2.3660 |
2.4256 |
1.0951 |
1.0951 |
2.1633 |
2.1646 |
2.1646 |
3.1806 |
| C3 |
2.5190 |
1.5236 |
| 3.7145 |
2.8309 |
2.1800 |
2.1800 |
1.0927 |
1.0918 |
1.0918 |
4.3746 |
| O4 |
1.3567 |
2.3660 |
3.7145 |
| 2.2540 |
2.5808 |
2.5808 |
4.5206 |
4.0284 |
4.0284 |
0.9670 |
| O5 |
1.2088 |
2.4256 |
2.8309 |
2.2540 |
| 3.1069 |
3.1069 |
3.9101 |
2.7964 |
2.7964 |
2.2647 |
| H6 |
2.1131 |
1.0951 |
2.1800 |
2.5808 |
3.1069 |
| 1.7504 |
2.5212 |
3.0834 |
2.5344 |
3.4534 |
| H7 |
2.1131 |
1.0951 |
2.1800 |
2.5808 |
3.1069 |
1.7504 |
| 2.5212 |
2.5344 |
3.0834 |
3.4534 |
| H8 |
3.4642 |
2.1633 |
1.0927 |
4.5206 |
3.9101 |
2.5212 |
2.5212 |
| 1.7753 |
1.7753 |
5.2803 |
| H9 |
2.7757 |
2.1646 |
1.0918 |
4.0284 |
2.7964 |
3.0834 |
2.5344 |
1.7753 |
| 1.7621 |
4.5622 |
| H10 |
2.7757 |
2.1646 |
1.0918 |
4.0284 |
2.7964 |
2.5344 |
3.0834 |
1.7753 |
1.7621 |
| 4.5622 |
| H11 |
1.8592 |
3.1806 |
4.3746 |
0.9670 |
2.2647 |
3.4534 |
3.4534 |
5.2803 |
4.5622 |
4.5622 |
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Maximum atom distance is 5.2803Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.303 |
|
C2 |
C1 |
O4 |
111.169 |
|
C2 |
C1 |
O5 |
125.983 |
|
O4 |
C1 |
O5 |
122.848 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.385 |
|
C1 |
C2 |
H7 |
107.385 |
|
C1 |
O4 |
H11 |
105.040 |
|
C2 |
C3 |
H8 |
110.476 |
|
C2 |
C3 |
H9 |
110.627 |
|
C2 |
C3 |
H10 |
110.627 |
|
C3 |
C2 |
H6 |
111.664 |
|
C3 |
C2 |
H7 |
111.664 |
|
H6 |
C2 |
H7 |
106.102 |
|
H8 |
C3 |
H9 |
108.715 |
|
H8 |
C3 |
H10 |
108.715 |
|
H9 |
C3 |
H10 |
107.598 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.