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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
B97D3/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5732 |
0.0000 |
|
0.5623 |
0.1114 |
0.0000 |
| C2 |
-0.5895 |
-0.8205 |
0.0000 |
|
-0.6903 |
-0.7378 |
0.0000 |
| C3 |
0.4660 |
-1.9221 |
0.0000 |
|
-1.9760 |
0.0835 |
0.0000 |
| O4 |
-0.9802 |
1.5249 |
0.0000 |
|
1.6863 |
-0.6651 |
0.0000 |
| O5 |
1.1758 |
0.8542 |
0.0000 |
|
0.6093 |
1.3194 |
0.0000 |
| H6 |
-1.2513 |
-0.8961 |
0.8720 |
|
-0.6358 |
-1.4016 |
0.8720 |
| H7 |
-1.2513 |
-0.8961 |
-0.8720 |
|
-0.6358 |
-1.4016 |
-0.8720 |
| H8 |
-0.0132 |
-2.9055 |
0.0000 |
|
-2.8475 |
-0.5777 |
0.0000 |
| H9 |
1.1086 |
-1.8505 |
-0.8813 |
|
-2.0307 |
0.7278 |
-0.8813 |
| H10 |
1.1086 |
-1.8505 |
0.8813 |
|
-2.0307 |
0.7278 |
0.8813 |
| H11 |
-0.5247 |
2.3828 |
0.0000 |
|
2.4393 |
-0.0516 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5133 |
2.5385 |
1.3662 |
1.2089 |
2.1178 |
2.1178 |
3.4787 |
2.8072 |
2.8072 |
1.8841 |
| C2 |
1.5133 |
|
1.5256 |
2.3777 |
2.4333 |
1.0973 |
1.0973 |
2.1631 |
2.1729 |
2.1729 |
3.2039 |
| C3 |
2.5385 |
1.5256 |
| 3.7380 |
2.8656 |
2.1822 |
2.1822 |
1.0939 |
1.0931 |
1.0931 |
4.4174 |
| O4 |
1.3662 |
2.3777 |
3.7380 |
| 2.2579 |
2.5875 |
2.5875 |
4.5346 |
4.0661 |
4.0661 |
0.9713 |
| O5 |
1.2089 |
2.4333 |
2.8656 |
2.2579 |
| 3.1168 |
3.1168 |
3.9431 |
2.8454 |
2.8454 |
2.2866 |
| H6 |
2.1178 |
1.0973 |
2.1822 |
2.5875 |
3.1168 |
| 1.7439 |
2.5161 |
3.0910 |
2.5456 |
3.4698 |
| H7 |
2.1178 |
1.0973 |
2.1822 |
2.5875 |
3.1168 |
1.7439 |
| 2.5161 |
2.5456 |
3.0910 |
3.4698 |
| H8 |
3.4787 |
2.1631 |
1.0939 |
4.5346 |
3.9431 |
2.5161 |
2.5161 |
| 1.7743 |
1.7743 |
5.3129 |
| H9 |
2.8072 |
2.1729 |
1.0931 |
4.0661 |
2.8454 |
3.0910 |
2.5456 |
1.7743 |
| 1.7626 |
4.6222 |
| H10 |
2.8072 |
2.1729 |
1.0931 |
4.0661 |
2.8454 |
2.5456 |
3.0910 |
1.7743 |
1.7626 |
| 4.6222 |
| H11 |
1.8841 |
3.2039 |
4.4174 |
0.9713 |
2.2866 |
3.4698 |
3.4698 |
5.3129 |
4.6222 |
4.6222 |
|
Maximum atom distance is 5.3129Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.180 |
|
C2 |
C1 |
O4 |
111.386 |
|
C2 |
C1 |
O5 |
126.193 |
|
O4 |
C1 |
O5 |
122.421 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.395 |
|
C1 |
C2 |
H7 |
107.395 |
|
C1 |
O4 |
H11 |
106.230 |
|
C2 |
C3 |
H8 |
110.345 |
|
C2 |
C3 |
H9 |
110.968 |
|
C2 |
C3 |
H10 |
110.968 |
|
C3 |
C2 |
H6 |
111.598 |
|
C3 |
C2 |
H7 |
111.598 |
|
H6 |
C2 |
H7 |
105.233 |
|
H8 |
C3 |
H9 |
108.446 |
|
H8 |
C3 |
H10 |
108.446 |
|
H9 |
C3 |
H10 |
107.567 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.