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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/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5604 |
0.0000 |
|
0.5508 |
-0.1034 |
0.0000 |
| C2 |
-0.6090 |
-0.8239 |
0.0000 |
|
-0.9221 |
-0.4465 |
0.0000 |
| C3 |
0.4814 |
-1.9039 |
0.0000 |
|
-1.7824 |
0.8245 |
0.0000 |
| O4 |
-0.9957 |
1.5211 |
0.0000 |
|
1.3112 |
-1.2593 |
0.0000 |
| O5 |
1.1922 |
0.8415 |
0.0000 |
|
1.0471 |
1.0164 |
0.0000 |
| H6 |
-1.2599 |
-0.9052 |
0.8787 |
|
-1.1221 |
-1.0712 |
0.8787 |
| H7 |
-1.2599 |
-0.9052 |
-0.8787 |
|
-1.1221 |
-1.0712 |
-0.8787 |
| H8 |
0.0356 |
-2.9027 |
0.0000 |
|
-2.8463 |
0.5707 |
0.0000 |
| H9 |
1.1190 |
-1.8007 |
-0.8827 |
|
-1.5633 |
1.4321 |
-0.8827 |
| H10 |
1.1190 |
-1.8007 |
0.8827 |
|
-1.5633 |
1.4321 |
0.8827 |
| H11 |
-0.5600 |
2.4187 |
0.0000 |
|
2.2738 |
-0.9968 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5123 |
2.5109 |
1.3836 |
1.2249 |
2.1230 |
2.1230 |
3.4633 |
2.7579 |
2.7579 |
1.9409 |
| C2 |
1.5123 |
|
1.5347 |
2.3766 |
2.4531 |
1.0965 |
1.0965 |
2.1765 |
2.1724 |
2.1724 |
3.2430 |
| C3 |
2.5109 |
1.5347 |
| 3.7299 |
2.8359 |
2.1912 |
2.1912 |
1.0938 |
1.0938 |
1.0938 |
4.4463 |
| O4 |
1.3836 |
2.3766 |
3.7299 |
| 2.2910 |
2.5939 |
2.5939 |
4.5424 |
4.0355 |
4.0355 |
0.9978 |
| O5 |
1.2249 |
2.4531 |
2.8359 |
2.2910 |
| 3.1362 |
3.1362 |
3.9188 |
2.7867 |
2.7867 |
2.3575 |
| H6 |
2.1230 |
1.0965 |
2.1912 |
2.5939 |
3.1362 |
| 1.7574 |
2.5378 |
3.0925 |
2.5419 |
3.5086 |
| H7 |
2.1230 |
1.0965 |
2.1912 |
2.5939 |
3.1362 |
1.7574 |
| 2.5378 |
2.5419 |
3.0925 |
3.5086 |
| H8 |
3.4633 |
2.1765 |
1.0938 |
4.5424 |
3.9188 |
2.5378 |
2.5378 |
| 1.7796 |
1.7796 |
5.3547 |
| H9 |
2.7579 |
2.1724 |
1.0938 |
4.0355 |
2.7867 |
3.0925 |
2.5419 |
1.7796 |
| 1.7654 |
4.6262 |
| H10 |
2.7579 |
2.1724 |
1.0938 |
4.0355 |
2.7867 |
2.5419 |
3.0925 |
1.7796 |
1.7654 |
| 4.6262 |
| H11 |
1.9409 |
3.2430 |
4.4463 |
0.9978 |
2.3575 |
3.5086 |
3.5086 |
5.3547 |
4.6262 |
4.6262 |
|
Maximum atom distance is 5.3547Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
110.980 |
|
C2 |
C1 |
O4 |
110.228 |
|
C2 |
C1 |
O5 |
127.013 |
|
O4 |
C1 |
O5 |
122.759 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.870 |
|
C1 |
C2 |
H7 |
107.870 |
|
C1 |
O4 |
H11 |
108.086 |
|
C2 |
C3 |
H8 |
110.676 |
|
C2 |
C3 |
H9 |
110.352 |
|
C2 |
C3 |
H10 |
110.352 |
|
C3 |
C2 |
H6 |
111.690 |
|
C3 |
C2 |
H7 |
111.690 |
|
H6 |
C2 |
H7 |
106.519 |
|
H8 |
C3 |
H9 |
108.887 |
|
H8 |
C3 |
H10 |
108.887 |
|
H9 |
C3 |
H10 |
107.611 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.