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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
HSEh1PBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5697 |
0.0000 |
|
0.5602 |
0.1040 |
0.0000 |
| C2 |
-0.6034 |
-0.8079 |
0.0000 |
|
-0.6841 |
-0.7408 |
0.0000 |
| C3 |
0.4399 |
-1.9079 |
0.0000 |
|
-1.9562 |
0.0842 |
0.0000 |
| O4 |
-0.9481 |
1.5280 |
0.0000 |
|
1.6754 |
-0.6532 |
0.0000 |
| O5 |
1.1793 |
0.8244 |
0.0000 |
|
0.5952 |
1.3100 |
0.0000 |
| H6 |
-1.2715 |
-0.8725 |
0.8755 |
|
-0.6257 |
-1.4094 |
0.8755 |
| H7 |
-1.2715 |
-0.8725 |
-0.8755 |
|
-0.6257 |
-1.4094 |
-0.8755 |
| H8 |
-0.0381 |
-2.8980 |
0.0000 |
|
-2.8423 |
-0.5667 |
0.0000 |
| H9 |
1.0887 |
-1.8353 |
-0.8846 |
|
-2.0032 |
0.7353 |
-0.8846 |
| H10 |
1.0887 |
-1.8353 |
0.8846 |
|
-2.0032 |
0.7353 |
0.8846 |
| H11 |
-0.4645 |
2.3709 |
0.0000 |
|
2.4159 |
-0.0237 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5040 |
2.5164 |
1.3480 |
1.2064 |
2.1126 |
2.1126 |
3.4679 |
2.7842 |
2.7842 |
1.8601 |
| C2 |
1.5040 |
|
1.5162 |
2.3612 |
2.4171 |
1.1031 |
1.1031 |
2.1652 |
2.1683 |
2.1683 |
3.1818 |
| C3 |
2.5164 |
1.5162 |
| 3.7057 |
2.8305 |
2.1834 |
2.1834 |
1.0995 |
1.0994 |
1.0994 |
4.3734 |
| O4 |
1.3480 |
2.3612 |
3.7057 |
| 2.2407 |
2.5756 |
2.5756 |
4.5186 |
4.0302 |
4.0302 |
0.9718 |
| O5 |
1.2064 |
2.4171 |
2.8305 |
2.2407 |
| 3.1068 |
3.1068 |
3.9164 |
2.8044 |
2.8044 |
2.2569 |
| H6 |
2.1126 |
1.1031 |
2.1834 |
2.5756 |
3.1068 |
| 1.7509 |
2.5278 |
3.0976 |
2.5490 |
3.4551 |
| H7 |
2.1126 |
1.1031 |
2.1834 |
2.5756 |
3.1068 |
1.7509 |
| 2.5278 |
2.5490 |
3.0976 |
3.4551 |
| H8 |
3.4679 |
2.1652 |
1.0995 |
4.5186 |
3.9164 |
2.5278 |
2.5278 |
| 1.7837 |
1.7837 |
5.2861 |
| H9 |
2.7842 |
2.1683 |
1.0994 |
4.0302 |
2.8044 |
3.0976 |
2.5490 |
1.7837 |
| 1.7693 |
4.5702 |
| H10 |
2.7842 |
2.1683 |
1.0994 |
4.0302 |
2.8044 |
2.5490 |
3.0976 |
1.7837 |
1.7693 |
| 4.5702 |
| H11 |
1.8601 |
3.1818 |
4.3734 |
0.9718 |
2.2569 |
3.4551 |
3.4551 |
5.2861 |
4.5702 |
4.5702 |
|
Maximum atom distance is 5.2861Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.860 |
|
C2 |
C1 |
O4 |
111.650 |
|
C2 |
C1 |
O5 |
125.840 |
|
O4 |
C1 |
O5 |
122.510 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.259 |
|
C1 |
C2 |
H7 |
107.259 |
|
C1 |
O4 |
H11 |
105.459 |
|
C2 |
C3 |
H8 |
110.741 |
|
C2 |
C3 |
H9 |
110.986 |
|
C2 |
C3 |
H10 |
110.986 |
|
C3 |
C2 |
H6 |
111.975 |
|
C3 |
C2 |
H7 |
111.975 |
|
H6 |
C2 |
H7 |
105.049 |
|
H8 |
C3 |
H9 |
108.426 |
|
H8 |
C3 |
H10 |
108.426 |
|
H9 |
C3 |
H10 |
107.148 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.