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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/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5636 |
0.0000 |
|
0.5514 |
0.1169 |
0.0000 |
| C2 |
-0.6148 |
-0.8259 |
0.0000 |
|
-0.6804 |
-0.7728 |
0.0000 |
| C3 |
0.4831 |
-1.9146 |
0.0000 |
|
-1.9731 |
0.0753 |
0.0000 |
| O4 |
-0.9940 |
1.5354 |
0.0000 |
|
1.7083 |
-0.6538 |
0.0000 |
| O5 |
1.1946 |
0.8379 |
0.0000 |
|
0.5719 |
1.3424 |
0.0000 |
| H6 |
-1.2633 |
-0.9078 |
0.8836 |
|
-0.6259 |
-1.4242 |
0.8836 |
| H7 |
-1.2633 |
-0.9078 |
-0.8836 |
|
-0.6259 |
-1.4242 |
-0.8836 |
| H8 |
0.0307 |
-2.9145 |
0.0000 |
|
-2.8575 |
-0.5747 |
0.0000 |
| H9 |
1.1202 |
-1.8117 |
-0.8872 |
|
-2.0047 |
0.7199 |
-0.8872 |
| H10 |
1.1202 |
-1.8117 |
0.8872 |
|
-2.0047 |
0.7199 |
0.8872 |
| H11 |
-0.5585 |
2.4277 |
0.0000 |
|
2.4908 |
-0.0426 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5195 |
2.5248 |
1.3901 |
1.2256 |
2.1312 |
2.1312 |
3.4783 |
2.7720 |
2.7720 |
1.9459 |
| C2 |
1.5195 |
|
1.5461 |
2.3916 |
2.4581 |
1.0991 |
1.0991 |
2.1861 |
2.1838 |
2.1838 |
3.2542 |
| C3 |
2.5248 |
1.5461 |
| 3.7529 |
2.8430 |
2.2010 |
2.2010 |
1.0975 |
1.0971 |
1.0971 |
4.4654 |
| O4 |
1.3901 |
2.3916 |
3.7529 |
| 2.2970 |
2.6120 |
2.6120 |
4.5664 |
4.0571 |
4.0571 |
0.9929 |
| O5 |
1.2256 |
2.4581 |
2.8430 |
2.2970 |
| 3.1416 |
3.1416 |
3.9288 |
2.7952 |
2.7952 |
2.3665 |
| H6 |
2.1312 |
1.0991 |
2.2010 |
2.6120 |
3.1416 |
| 1.7672 |
2.5460 |
3.1038 |
2.5491 |
3.5218 |
| H7 |
2.1312 |
1.0991 |
2.2010 |
2.6120 |
3.1416 |
1.7672 |
| 2.5460 |
2.5491 |
3.1038 |
3.5218 |
| H8 |
3.4783 |
2.1861 |
1.0975 |
4.5664 |
3.9288 |
2.5460 |
2.5460 |
| 1.7862 |
1.7862 |
5.3746 |
| H9 |
2.7720 |
2.1838 |
1.0971 |
4.0571 |
2.7952 |
3.1038 |
2.5491 |
1.7862 |
| 1.7743 |
4.6452 |
| H10 |
2.7720 |
2.1838 |
1.0971 |
4.0571 |
2.7952 |
2.5491 |
3.1038 |
1.7862 |
1.7743 |
| 4.6452 |
| H11 |
1.9459 |
3.2542 |
4.4654 |
0.9929 |
2.3665 |
3.5218 |
3.5218 |
5.3746 |
4.6452 |
4.6452 |
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Maximum atom distance is 5.3746Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
110.890 |
|
C2 |
C1 |
O4 |
110.487 |
|
C2 |
C1 |
O5 |
126.799 |
|
O4 |
C1 |
O5 |
122.714 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.868 |
|
C1 |
C2 |
H7 |
107.868 |
|
C1 |
O4 |
H11 |
108.338 |
|
C2 |
C3 |
H8 |
110.416 |
|
C2 |
C3 |
H9 |
110.265 |
|
C2 |
C3 |
H10 |
110.265 |
|
C3 |
C2 |
H6 |
111.503 |
|
C3 |
C2 |
H7 |
111.503 |
|
H6 |
C2 |
H7 |
107.017 |
|
H8 |
C3 |
H9 |
108.954 |
|
H8 |
C3 |
H10 |
108.954 |
|
H9 |
C3 |
H10 |
107.930 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.