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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
B97D3/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.5734 |
0.0000 |
|
0.5628 |
0.1097 |
0.0000 |
C2 |
-0.6002 |
-0.8212 |
0.0000 |
|
-0.6913 |
-0.7462 |
0.0000 |
C3 |
0.4607 |
-1.9229 |
0.0000 |
|
-1.9755 |
0.0845 |
0.0000 |
O4 |
-0.9779 |
1.5319 |
0.0000 |
|
1.6907 |
-0.6669 |
0.0000 |
O5 |
1.1864 |
0.8481 |
0.0000 |
|
0.6055 |
1.3267 |
0.0000 |
H6 |
-1.2636 |
-0.8991 |
0.8764 |
|
-0.6408 |
-1.4122 |
0.8764 |
H7 |
-1.2636 |
-0.8991 |
-0.8764 |
|
-0.6408 |
-1.4122 |
-0.8764 |
H8 |
-0.0160 |
-2.9129 |
0.0000 |
|
-2.8561 |
-0.5728 |
0.0000 |
H9 |
1.1056 |
-1.8457 |
-0.8852 |
|
-2.0230 |
0.7322 |
-0.8852 |
H10 |
1.1056 |
-1.8457 |
0.8852 |
|
-2.0230 |
0.7322 |
0.8852 |
H11 |
-0.4988 |
2.3869 |
0.0000 |
|
2.4382 |
-0.0331 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 |
|
1.5183 |
2.5385 |
1.3693 |
1.2178 |
2.1291 |
2.1291 |
3.4864 |
2.8032 |
2.8032 |
1.8808 |
C2 |
1.5183 |
|
1.5295 |
2.3832 |
2.4451 |
1.1019 |
1.1019 |
2.1718 |
2.1778 |
2.1778 |
3.2097 |
C3 |
2.5385 |
1.5295 |
| 3.7424 |
2.8644 |
2.1885 |
2.1885 |
1.0988 |
1.0979 |
1.0979 |
4.4153 |
O4 |
1.3693 |
2.3832 |
3.7424 |
| 2.2698 |
2.5999 |
2.5999 |
4.5477 |
4.0660 |
4.0660 |
0.9800 |
O5 |
1.2178 |
2.4451 |
2.8644 |
2.2698 |
| 3.1342 |
3.1342 |
3.9485 |
2.8366 |
2.8366 |
2.2821 |
H6 |
2.1291 |
1.1019 |
2.1885 |
2.5999 |
3.1342 |
| 1.7528 |
2.5259 |
3.1004 |
2.5513 |
3.4857 |
H7 |
2.1291 |
1.1019 |
2.1885 |
2.5999 |
3.1342 |
1.7528 |
| 2.5259 |
2.5513 |
3.1004 |
3.4857 |
H8 |
3.4864 |
2.1718 |
1.0988 |
4.5477 |
3.9485 |
2.5259 |
2.5259 |
| 1.7834 |
1.7834 |
5.3217 |
H9 |
2.8032 |
2.1778 |
1.0979 |
4.0660 |
2.8366 |
3.1004 |
2.5513 |
1.7834 |
| 1.7704 |
4.6122 |
H10 |
2.8032 |
2.1778 |
1.0979 |
4.0660 |
2.8366 |
2.5513 |
3.1004 |
1.7834 |
1.7704 |
| 4.6122 |
H11 |
1.8808 |
3.2097 |
4.4153 |
0.9800 |
2.2821 |
3.4857 |
3.4857 |
5.3217 |
4.6122 |
4.6122 |
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Maximum atom distance is 5.3217Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
112.761 |
|
C2 |
C1 |
O4 |
111.068 |
C2 |
C1 |
O5 |
126.161 |
|
O4 |
C1 |
O5 |
122.771 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
107.674 |
|
C1 |
C2 |
H7 |
107.674 |
C1 |
O4 |
H11 |
105.388 |
|
C2 |
C3 |
H8 |
110.405 |
C2 |
C3 |
H9 |
110.875 |
|
C2 |
C3 |
H10 |
110.875 |
C3 |
C2 |
H6 |
111.541 |
|
C3 |
C2 |
H7 |
111.541 |
H6 |
C2 |
H7 |
105.263 |
|
H8 |
C3 |
H9 |
108.525 |
H8 |
C3 |
H10 |
108.525 |
|
H9 |
C3 |
H10 |
107.538 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.