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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/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5698 |
0.0000 |
|
0.5599 |
0.1061 |
0.0000 |
| C2 |
-0.6050 |
-0.8140 |
0.0000 |
|
-0.6872 |
-0.7460 |
0.0000 |
| C3 |
0.4496 |
-1.9146 |
0.0000 |
|
-1.9648 |
0.0852 |
0.0000 |
| O4 |
-0.9608 |
1.5311 |
0.0000 |
|
1.6832 |
-0.6590 |
0.0000 |
| O5 |
1.1846 |
0.8342 |
0.0000 |
|
0.5991 |
1.3192 |
0.0000 |
| H6 |
-1.2634 |
-0.8869 |
0.8724 |
|
-0.6362 |
-1.4064 |
0.8724 |
| H7 |
-1.2634 |
-0.8869 |
-0.8724 |
|
-0.6362 |
-1.4064 |
-0.8724 |
| H8 |
-0.0273 |
-2.8977 |
0.0000 |
|
-2.8419 |
-0.5663 |
0.0000 |
| H9 |
1.0904 |
-1.8402 |
-0.8806 |
|
-2.0111 |
0.7287 |
-0.8806 |
| H10 |
1.0904 |
-1.8402 |
0.8806 |
|
-2.0111 |
0.7287 |
0.8806 |
| H11 |
-0.4843 |
2.3824 |
0.0000 |
|
2.4309 |
-0.0322 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5103 |
2.5248 |
1.3591 |
1.2138 |
2.1164 |
2.1164 |
3.4676 |
2.7879 |
2.7879 |
1.8762 |
| C2 |
1.5103 |
|
1.5243 |
2.3720 |
2.4330 |
1.0954 |
1.0954 |
2.1623 |
2.1686 |
2.1686 |
3.1987 |
| C3 |
2.5248 |
1.5243 |
| 3.7232 |
2.8454 |
2.1798 |
2.1798 |
1.0926 |
1.0916 |
1.0916 |
4.3973 |
| O4 |
1.3591 |
2.3720 |
3.7232 |
| 2.2558 |
2.5883 |
2.5883 |
4.5261 |
4.0434 |
4.0434 |
0.9756 |
| O5 |
1.2138 |
2.4330 |
2.8454 |
2.2558 |
| 3.1171 |
3.1171 |
3.9238 |
2.8173 |
2.8173 |
2.2764 |
| H6 |
2.1164 |
1.0954 |
2.1798 |
2.5883 |
3.1171 |
| 1.7449 |
2.5164 |
3.0858 |
2.5395 |
3.4722 |
| H7 |
2.1164 |
1.0954 |
2.1798 |
2.5883 |
3.1171 |
1.7449 |
| 2.5164 |
2.5395 |
3.0858 |
3.4722 |
| H8 |
3.4676 |
2.1623 |
1.0926 |
4.5261 |
3.9238 |
2.5164 |
2.5164 |
| 1.7728 |
1.7728 |
5.2998 |
| H9 |
2.7879 |
2.1686 |
1.0916 |
4.0434 |
2.8173 |
3.0858 |
2.5395 |
1.7728 |
| 1.7612 |
4.5919 |
| H10 |
2.7879 |
2.1686 |
1.0916 |
4.0434 |
2.8173 |
2.5395 |
3.0858 |
1.7728 |
1.7612 |
| 4.5919 |
| H11 |
1.8762 |
3.1987 |
4.3973 |
0.9756 |
2.2764 |
3.4722 |
3.4722 |
5.2998 |
4.5919 |
4.5919 |
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Maximum atom distance is 5.2998Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.610 |
|
C2 |
C1 |
O4 |
111.399 |
|
C2 |
C1 |
O5 |
126.196 |
|
O4 |
C1 |
O5 |
122.405 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.561 |
|
C1 |
C2 |
H7 |
107.561 |
|
C1 |
O4 |
H11 |
105.773 |
|
C2 |
C3 |
H8 |
110.350 |
|
C2 |
C3 |
H9 |
110.912 |
|
C2 |
C3 |
H10 |
110.912 |
|
C3 |
C2 |
H6 |
111.580 |
|
C3 |
C2 |
H7 |
111.580 |
|
H6 |
C2 |
H7 |
105.584 |
|
H8 |
C3 |
H9 |
108.513 |
|
H8 |
C3 |
H10 |
108.513 |
|
H9 |
C3 |
H10 |
107.545 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.