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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
B3LYP/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5713 |
0.0000 |
|
0.5609 |
0.1087 |
0.0000 |
| C2 |
-0.5951 |
-0.8145 |
0.0000 |
|
-0.6864 |
-0.7393 |
0.0000 |
| C3 |
0.4531 |
-1.9199 |
0.0000 |
|
-1.9710 |
0.0794 |
0.0000 |
| O4 |
-0.9599 |
1.5289 |
0.0000 |
|
1.6836 |
-0.6514 |
0.0000 |
| O5 |
1.1732 |
0.8418 |
0.0000 |
|
0.6031 |
1.3120 |
0.0000 |
| H6 |
-1.2542 |
-0.8846 |
0.8690 |
|
-0.6297 |
-1.3997 |
0.8690 |
| H7 |
-1.2542 |
-0.8846 |
-0.8690 |
|
-0.6297 |
-1.3997 |
-0.8690 |
| H8 |
-0.0278 |
-2.8976 |
0.0000 |
|
-2.8393 |
-0.5788 |
0.0000 |
| H9 |
1.0932 |
-1.8519 |
-0.8785 |
|
-2.0261 |
0.7207 |
-0.8785 |
| H10 |
1.0932 |
-1.8519 |
0.8785 |
|
-2.0261 |
0.7207 |
0.8785 |
| H11 |
-0.5041 |
2.3837 |
0.0000 |
|
2.4361 |
-0.0412 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5082 |
2.5321 |
1.3559 |
1.2040 |
2.1090 |
2.1090 |
3.4690 |
2.7998 |
2.7998 |
1.8812 |
| C2 |
1.5082 |
|
1.5234 |
2.3716 |
2.4229 |
1.0930 |
1.0930 |
2.1590 |
2.1675 |
2.1675 |
3.1995 |
| C3 |
2.5321 |
1.5234 |
| 3.7270 |
2.8540 |
2.1776 |
2.1776 |
1.0896 |
1.0890 |
1.0890 |
4.4088 |
| O4 |
1.3559 |
2.3716 |
3.7270 |
| 2.2411 |
2.5820 |
2.5820 |
4.5236 |
4.0517 |
4.0517 |
0.9688 |
| O5 |
1.2040 |
2.4229 |
2.8540 |
2.2411 |
| 3.1029 |
3.1029 |
3.9275 |
2.8345 |
2.8345 |
2.2784 |
| H6 |
2.1090 |
1.0930 |
2.1776 |
2.5820 |
3.1029 |
| 1.7381 |
2.5123 |
3.0822 |
2.5389 |
3.4641 |
| H7 |
2.1090 |
1.0930 |
2.1776 |
2.5820 |
3.1029 |
1.7381 |
| 2.5123 |
2.5389 |
3.0822 |
3.4641 |
| H8 |
3.4690 |
2.1590 |
1.0896 |
4.5236 |
3.9275 |
2.5123 |
2.5123 |
| 1.7669 |
1.7669 |
5.3028 |
| H9 |
2.7998 |
2.1675 |
1.0890 |
4.0517 |
2.8345 |
3.0822 |
2.5389 |
1.7669 |
| 1.7570 |
4.6113 |
| H10 |
2.7998 |
2.1675 |
1.0890 |
4.0517 |
2.8345 |
2.5389 |
3.0822 |
1.7669 |
1.7570 |
| 4.6113 |
| H11 |
1.8812 |
3.1995 |
4.4088 |
0.9688 |
2.2784 |
3.4641 |
3.4641 |
5.3028 |
4.6113 |
4.6113 |
|
Maximum atom distance is 5.3028Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.280 |
|
C2 |
C1 |
O4 |
111.689 |
|
C2 |
C1 |
O5 |
126.224 |
|
O4 |
C1 |
O5 |
122.087 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.271 |
|
C1 |
C2 |
H7 |
107.271 |
|
C1 |
O4 |
H11 |
106.863 |
|
C2 |
C3 |
H8 |
110.328 |
|
C2 |
C3 |
H9 |
111.045 |
|
C2 |
C3 |
H10 |
111.045 |
|
C3 |
C2 |
H6 |
111.618 |
|
C3 |
C2 |
H7 |
111.618 |
|
H6 |
C2 |
H7 |
105.333 |
|
H8 |
C3 |
H9 |
108.386 |
|
H8 |
C3 |
H10 |
108.386 |
|
H9 |
C3 |
H10 |
107.543 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.