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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
B2PLYP/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5589 |
0.0000 |
|
0.5489 |
-0.1054 |
0.0000 |
| C2 |
-0.6131 |
-0.8236 |
0.0000 |
|
-0.9244 |
-0.4468 |
0.0000 |
| C3 |
0.4789 |
-1.9039 |
0.0000 |
|
-1.7795 |
0.8292 |
0.0000 |
| O4 |
-0.9953 |
1.5252 |
0.0000 |
|
1.3102 |
-1.2650 |
0.0000 |
| O5 |
1.1979 |
0.8377 |
0.0000 |
|
1.0485 |
1.0185 |
0.0000 |
| H6 |
-1.2607 |
-0.9048 |
0.8784 |
|
-1.1262 |
-1.0675 |
0.8784 |
| H7 |
-1.2607 |
-0.9048 |
-0.8784 |
|
-1.1262 |
-1.0675 |
-0.8784 |
| H8 |
0.0330 |
-2.9009 |
0.0000 |
|
-2.8426 |
0.5793 |
0.0000 |
| H9 |
1.1144 |
-1.8000 |
-0.8818 |
|
-1.5576 |
1.4338 |
-0.8818 |
| H10 |
1.1144 |
-1.8000 |
0.8818 |
|
-1.5576 |
1.4338 |
0.8818 |
| H11 |
-0.5559 |
2.4190 |
0.0000 |
|
2.2708 |
-1.0020 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5123 |
2.5090 |
1.3872 |
1.2299 |
2.1221 |
2.1221 |
3.4599 |
2.7539 |
2.7539 |
1.9413 |
| C2 |
1.5123 |
|
1.5360 |
2.3797 |
2.4575 |
1.0943 |
1.0943 |
2.1754 |
2.1714 |
2.1714 |
3.2430 |
| C3 |
2.5090 |
1.5360 |
| 3.7326 |
2.8343 |
2.1899 |
2.1899 |
1.0921 |
1.0919 |
1.0919 |
4.4450 |
| O4 |
1.3872 |
2.3797 |
3.7326 |
| 2.2985 |
2.5975 |
2.5975 |
4.5440 |
4.0355 |
4.0355 |
0.9959 |
| O5 |
1.2299 |
2.4575 |
2.8343 |
2.2985 |
| 3.1388 |
3.1388 |
3.9158 |
2.7824 |
2.7824 |
2.3614 |
| H6 |
2.1221 |
1.0943 |
2.1899 |
2.5975 |
3.1388 |
| 1.7568 |
2.5357 |
3.0888 |
2.5382 |
3.5094 |
| H7 |
2.1221 |
1.0943 |
2.1899 |
2.5975 |
3.1388 |
1.7568 |
| 2.5357 |
2.5382 |
3.0888 |
3.5094 |
| H8 |
3.4599 |
2.1754 |
1.0921 |
4.5440 |
3.9158 |
2.5357 |
2.5357 |
| 1.7773 |
1.7773 |
5.3523 |
| H9 |
2.7539 |
2.1714 |
1.0919 |
4.0355 |
2.7824 |
3.0888 |
2.5382 |
1.7773 |
| 1.7636 |
4.6224 |
| H10 |
2.7539 |
2.1714 |
1.0919 |
4.0355 |
2.7824 |
2.5382 |
3.0888 |
1.7773 |
1.7636 |
| 4.6224 |
| H11 |
1.9413 |
3.2430 |
4.4450 |
0.9959 |
2.3614 |
3.5094 |
3.5094 |
5.3523 |
4.6224 |
4.6224 |
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Maximum atom distance is 5.3523Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
110.779 |
|
C2 |
C1 |
O4 |
110.237 |
|
C2 |
C1 |
O5 |
127.013 |
|
O4 |
C1 |
O5 |
122.750 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.922 |
|
C1 |
C2 |
H7 |
107.922 |
|
C1 |
O4 |
H11 |
107.968 |
|
C2 |
C3 |
H8 |
110.600 |
|
C2 |
C3 |
H9 |
110.293 |
|
C2 |
C3 |
H10 |
110.293 |
|
C3 |
C2 |
H6 |
111.621 |
|
C3 |
C2 |
H7 |
111.621 |
|
H6 |
C2 |
H7 |
106.776 |
|
H8 |
C3 |
H9 |
108.934 |
|
H8 |
C3 |
H10 |
108.934 |
|
H9 |
C3 |
H10 |
107.721 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.