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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 |
0.5621 |
0.0000 |
|
0.5502 |
-0.1155 |
0.0000 |
| C2 |
-0.6022 |
-0.8207 |
0.0000 |
|
-0.9269 |
-0.4208 |
0.0000 |
| C3 |
0.4578 |
-1.9277 |
0.0000 |
|
-1.7926 |
0.8440 |
0.0000 |
| O4 |
-0.9843 |
1.5409 |
0.0000 |
|
1.3059 |
-1.2798 |
0.0000 |
| O5 |
1.2067 |
0.8466 |
0.0000 |
|
1.0764 |
1.0071 |
0.0000 |
| H6 |
-1.2596 |
-0.8972 |
0.8747 |
|
-1.1368 |
-1.0485 |
0.8747 |
| H7 |
-1.2596 |
-0.8972 |
-0.8747 |
|
-1.1368 |
-1.0485 |
-0.8747 |
| H8 |
-0.0212 |
-2.9113 |
0.0000 |
|
-2.8536 |
0.5772 |
0.0000 |
| H9 |
1.1002 |
-1.8544 |
-0.8818 |
|
-1.5889 |
1.4576 |
-0.8818 |
| H10 |
1.1002 |
-1.8544 |
0.8818 |
|
-1.5889 |
1.4576 |
0.8818 |
| H11 |
-0.5735 |
2.4322 |
0.0000 |
|
2.2626 |
-1.0608 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5083 |
2.5316 |
1.3881 |
1.2398 |
2.1170 |
2.1170 |
3.4735 |
2.7978 |
2.7978 |
1.9560 |
| C2 |
1.5083 |
|
1.5326 |
2.3924 |
2.4601 |
1.0969 |
1.0969 |
2.1698 |
2.1781 |
2.1781 |
3.2531 |
| C3 |
2.5316 |
1.5326 |
| 3.7564 |
2.8736 |
2.1856 |
2.1856 |
1.0941 |
1.0935 |
1.0935 |
4.4802 |
| O4 |
1.3881 |
2.3924 |
3.7564 |
| 2.2983 |
2.6049 |
2.6049 |
4.5552 |
4.0806 |
4.0806 |
0.9814 |
| O5 |
1.2398 |
2.4601 |
2.8736 |
2.2983 |
| 3.1447 |
3.1447 |
3.9534 |
2.8433 |
2.8433 |
2.3839 |
| H6 |
2.1170 |
1.0969 |
2.1856 |
2.6049 |
3.1447 |
| 1.7495 |
2.5210 |
3.0937 |
2.5466 |
3.5102 |
| H7 |
2.1170 |
1.0969 |
2.1856 |
2.6049 |
3.1447 |
1.7495 |
| 2.5210 |
2.5466 |
3.0937 |
3.5102 |
| H8 |
3.4735 |
2.1698 |
1.0941 |
4.5552 |
3.9534 |
2.5210 |
2.5210 |
| 1.7754 |
1.7754 |
5.3720 |
| H9 |
2.7978 |
2.1781 |
1.0935 |
4.0806 |
2.8433 |
3.0937 |
2.5466 |
1.7754 |
| 1.7636 |
4.6855 |
| H10 |
2.7978 |
2.1781 |
1.0935 |
4.0806 |
2.8433 |
2.5466 |
3.0937 |
1.7754 |
1.7636 |
| 4.6855 |
| H11 |
1.9560 |
3.2531 |
4.4802 |
0.9814 |
2.3839 |
3.5102 |
3.5102 |
5.3720 |
4.6855 |
4.6855 |
|
Maximum atom distance is 5.3720Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.711 |
|
C2 |
C1 |
O4 |
111.310 |
|
C2 |
C1 |
O5 |
126.795 |
|
O4 |
C1 |
O5 |
121.895 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.651 |
|
C1 |
C2 |
H7 |
107.651 |
|
C1 |
O4 |
H11 |
110.096 |
|
C2 |
C3 |
H8 |
110.275 |
|
C2 |
C3 |
H9 |
110.973 |
|
C2 |
C3 |
H10 |
110.973 |
|
C3 |
C2 |
H6 |
111.357 |
|
C3 |
C2 |
H7 |
111.357 |
|
H6 |
C2 |
H7 |
105.769 |
|
H8 |
C3 |
H9 |
108.510 |
|
H8 |
C3 |
H10 |
108.510 |
|
H9 |
C3 |
H10 |
107.501 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.