|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
MP2/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5603 |
0.0000 |
|
0.5501 |
-0.1066 |
0.0000 |
| C2 |
-0.6162 |
-0.8266 |
0.0000 |
|
-0.9287 |
-0.4477 |
0.0000 |
| C3 |
0.4808 |
-1.9110 |
0.0000 |
|
-1.7846 |
0.8356 |
0.0000 |
| O4 |
-1.0020 |
1.5333 |
0.0000 |
|
1.3147 |
-1.2754 |
0.0000 |
| O5 |
1.2058 |
0.8391 |
0.0000 |
|
1.0532 |
1.0241 |
0.0000 |
| H6 |
-1.2622 |
-0.9092 |
0.8811 |
|
-1.1327 |
-1.0662 |
0.8811 |
| H7 |
-1.2622 |
-0.9092 |
-0.8811 |
|
-1.1327 |
-1.0662 |
-0.8811 |
| H8 |
0.0315 |
-2.9084 |
0.0000 |
|
-2.8493 |
0.5844 |
0.0000 |
| H9 |
1.1154 |
-1.8066 |
-0.8842 |
|
-1.5614 |
1.4388 |
-0.8842 |
| H10 |
1.1154 |
-1.8066 |
0.8842 |
|
-1.5614 |
1.4388 |
0.8842 |
| H11 |
-0.5558 |
2.4242 |
0.0000 |
|
2.2742 |
-1.0070 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5177 |
2.5176 |
1.3967 |
1.2376 |
2.1281 |
2.1281 |
3.4689 |
2.7620 |
2.7620 |
1.9450 |
| C2 |
1.5177 |
|
1.5425 |
2.3913 |
2.4686 |
1.0956 |
1.0956 |
2.1803 |
2.1774 |
2.1774 |
3.2514 |
| C3 |
2.5176 |
1.5425 |
| 3.7499 |
2.8440 |
2.1950 |
2.1950 |
1.0939 |
1.0933 |
1.0933 |
4.4574 |
| O4 |
1.3967 |
2.3913 |
3.7499 |
| 2.3143 |
2.6096 |
2.6096 |
4.5604 |
4.0522 |
4.0522 |
0.9964 |
| O5 |
1.2376 |
2.4686 |
2.8440 |
2.3143 |
| 3.1502 |
3.1502 |
3.9272 |
2.7910 |
2.7910 |
2.3698 |
| H6 |
2.1281 |
1.0956 |
2.1950 |
2.6096 |
3.1502 |
| 1.7622 |
2.5391 |
3.0943 |
2.5414 |
3.5195 |
| H7 |
2.1281 |
1.0956 |
2.1950 |
2.6096 |
3.1502 |
1.7622 |
| 2.5391 |
2.5414 |
3.0943 |
3.5195 |
| H8 |
3.4689 |
2.1803 |
1.0939 |
4.5604 |
3.9272 |
2.5391 |
2.5391 |
| 1.7806 |
1.7806 |
5.3649 |
| H9 |
2.7620 |
2.1774 |
1.0933 |
4.0522 |
2.7910 |
3.0943 |
2.5414 |
1.7806 |
| 1.7683 |
4.6341 |
| H10 |
2.7620 |
2.1774 |
1.0933 |
4.0522 |
2.7910 |
2.5414 |
3.0943 |
1.7806 |
1.7683 |
| 4.6341 |
| H11 |
1.9450 |
3.2514 |
4.4574 |
0.9964 |
2.3698 |
3.5195 |
3.5195 |
5.3649 |
4.6341 |
4.6341 |
|
Maximum atom distance is 5.3649Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
110.711 |
|
C2 |
C1 |
O4 |
110.204 |
|
C2 |
C1 |
O5 |
126.974 |
|
O4 |
C1 |
O5 |
122.822 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.956 |
|
C1 |
C2 |
H7 |
107.956 |
|
C1 |
O4 |
H11 |
107.562 |
|
C2 |
C3 |
H8 |
110.420 |
|
C2 |
C3 |
H9 |
110.226 |
|
C2 |
C3 |
H10 |
110.226 |
|
C3 |
C2 |
H6 |
111.489 |
|
C3 |
C2 |
H7 |
111.489 |
|
H6 |
C2 |
H7 |
107.062 |
|
H8 |
C3 |
H9 |
108.990 |
|
H8 |
C3 |
H10 |
108.990 |
|
H9 |
C3 |
H10 |
107.935 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.