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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
HF/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5746 |
0.0000 |
|
0.5634 |
0.1126 |
0.0000 |
| C2 |
-0.6043 |
-0.8450 |
0.0000 |
|
-0.7102 |
-0.7582 |
0.0000 |
| C3 |
0.4822 |
-1.9346 |
0.0000 |
|
-1.9916 |
0.0937 |
0.0000 |
| O4 |
-0.9959 |
1.5472 |
0.0000 |
|
1.7123 |
-0.6733 |
0.0000 |
| O5 |
1.1804 |
0.8671 |
0.0000 |
|
0.6189 |
1.3274 |
0.0000 |
| H6 |
-1.2438 |
-0.9398 |
0.8764 |
|
-0.6778 |
-1.4039 |
0.8764 |
| H7 |
-1.2438 |
-0.9398 |
-0.8764 |
|
-0.6778 |
-1.4039 |
-0.8764 |
| H8 |
0.0246 |
-2.9192 |
0.0000 |
|
-2.8674 |
-0.5481 |
0.0000 |
| H9 |
1.1123 |
-1.8459 |
-0.8796 |
|
-2.0281 |
0.7289 |
-0.8796 |
| H10 |
1.1123 |
-1.8459 |
0.8796 |
|
-2.0281 |
0.7289 |
0.8796 |
| H11 |
-0.5046 |
2.4067 |
0.0000 |
|
2.4589 |
-0.0232 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5428 |
2.5551 |
1.3920 |
1.2161 |
2.1467 |
2.1467 |
3.4939 |
2.8053 |
2.8053 |
1.9003 |
| C2 |
1.5428 |
|
1.5387 |
2.4240 |
2.4731 |
1.0890 |
1.0890 |
2.1675 |
2.1731 |
2.1731 |
3.2532 |
| C3 |
2.5551 |
1.5387 |
| 3.7825 |
2.8874 |
2.1764 |
2.1764 |
1.0858 |
1.0856 |
1.0856 |
4.4520 |
| O4 |
1.3920 |
2.4240 |
3.7825 |
| 2.2800 |
2.6485 |
2.6485 |
4.5815 |
4.0903 |
4.0903 |
0.9900 |
| O5 |
1.2161 |
2.4731 |
2.8874 |
2.2800 |
| 3.1479 |
3.1479 |
3.9588 |
2.8529 |
2.8529 |
2.2824 |
| H6 |
2.1467 |
1.0890 |
2.1764 |
2.6485 |
3.1479 |
| 1.7527 |
2.5089 |
3.0750 |
2.5243 |
3.5374 |
| H7 |
2.1467 |
1.0890 |
2.1764 |
2.6485 |
3.1479 |
1.7527 |
| 2.5089 |
2.5243 |
3.0750 |
3.5374 |
| H8 |
3.4939 |
2.1675 |
1.0858 |
4.5815 |
3.9588 |
2.5089 |
2.5089 |
| 1.7632 |
1.7632 |
5.3521 |
| H9 |
2.8053 |
2.1731 |
1.0856 |
4.0903 |
2.8529 |
3.0750 |
2.5243 |
1.7632 |
| 1.7593 |
4.6339 |
| H10 |
2.8053 |
2.1731 |
1.0856 |
4.0903 |
2.8529 |
2.5243 |
3.0750 |
1.7632 |
1.7593 |
| 4.6339 |
| H11 |
1.9003 |
3.2532 |
4.4520 |
0.9900 |
2.2824 |
3.5374 |
3.5374 |
5.3521 |
4.6339 |
4.6339 |
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Maximum atom distance is 5.3521Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.021 |
|
C2 |
C1 |
O4 |
111.263 |
|
C2 |
C1 |
O5 |
126.979 |
|
O4 |
C1 |
O5 |
121.758 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
108.066 |
|
C1 |
C2 |
H7 |
108.066 |
|
C1 |
O4 |
H11 |
104.575 |
|
C2 |
C3 |
H8 |
110.153 |
|
C2 |
C3 |
H9 |
110.609 |
|
C2 |
C3 |
H10 |
110.609 |
|
C3 |
C2 |
H6 |
110.670 |
|
C3 |
C2 |
H7 |
110.670 |
|
H6 |
C2 |
H7 |
107.170 |
|
H8 |
C3 |
H9 |
108.583 |
|
H8 |
C3 |
H10 |
108.583 |
|
H9 |
C3 |
H10 |
108.238 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.