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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
B3PW91/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5717 |
0.0000 |
|
0.5619 |
0.1053 |
0.0000 |
| C2 |
-0.5999 |
-0.8112 |
0.0000 |
|
-0.6869 |
-0.7390 |
0.0000 |
| C3 |
0.4451 |
-1.9140 |
0.0000 |
|
-1.9633 |
0.0850 |
0.0000 |
| O4 |
-0.9561 |
1.5279 |
0.0000 |
|
1.6778 |
-0.6584 |
0.0000 |
| O5 |
1.1796 |
0.8341 |
0.0000 |
|
0.6026 |
1.3130 |
0.0000 |
| H6 |
-1.2681 |
-0.8784 |
0.8758 |
|
-0.6299 |
-1.4081 |
0.8758 |
| H7 |
-1.2681 |
-0.8784 |
-0.8758 |
|
-0.6299 |
-1.4081 |
-0.8758 |
| H8 |
-0.0357 |
-2.9035 |
0.0000 |
|
-2.8473 |
-0.5697 |
0.0000 |
| H9 |
1.0939 |
-1.8442 |
-0.8854 |
|
-2.0141 |
0.7356 |
-0.8854 |
| H10 |
1.0939 |
-1.8442 |
0.8854 |
|
-2.0141 |
0.7356 |
0.8854 |
| H11 |
-0.4757 |
2.3745 |
0.0000 |
|
2.4215 |
-0.0303 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5074 |
2.5252 |
1.3522 |
1.2085 |
2.1160 |
2.1160 |
3.4753 |
2.7958 |
2.7958 |
1.8646 |
| C2 |
1.5074 |
|
1.5193 |
2.3661 |
2.4236 |
1.1036 |
1.1036 |
2.1670 |
2.1725 |
2.1725 |
3.1882 |
| C3 |
2.5252 |
1.5193 |
| 3.7162 |
2.8446 |
2.1851 |
2.1851 |
1.1001 |
1.0998 |
1.0998 |
4.3863 |
| O4 |
1.3522 |
2.3661 |
3.7162 |
| 2.2456 |
2.5797 |
2.5797 |
4.5260 |
4.0444 |
4.0444 |
0.9734 |
| O5 |
1.2085 |
2.4236 |
2.8446 |
2.2456 |
| 3.1130 |
3.1130 |
3.9302 |
2.8221 |
2.8221 |
2.2612 |
| H6 |
2.1160 |
1.1036 |
2.1851 |
2.5797 |
3.1130 |
| 1.7515 |
2.5272 |
3.1005 |
2.5518 |
3.4607 |
| H7 |
2.1160 |
1.1036 |
2.1851 |
2.5797 |
3.1130 |
1.7515 |
| 2.5272 |
2.5518 |
3.1005 |
3.4607 |
| H8 |
3.4753 |
2.1670 |
1.1001 |
4.5260 |
3.9302 |
2.5272 |
2.5272 |
| 1.7838 |
1.7838 |
5.2963 |
| H9 |
2.7958 |
2.1725 |
1.0998 |
4.0444 |
2.8221 |
3.1005 |
2.5518 |
1.7838 |
| 1.7707 |
4.5875 |
| H10 |
2.7958 |
2.1725 |
1.0998 |
4.0444 |
2.8221 |
2.5518 |
3.1005 |
1.7838 |
1.7707 |
| 4.5875 |
| H11 |
1.8646 |
3.1882 |
4.3863 |
0.9734 |
2.2612 |
3.4607 |
3.4607 |
5.2963 |
4.5875 |
4.5875 |
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Maximum atom distance is 5.2963Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.090 |
|
C2 |
C1 |
O4 |
111.555 |
|
C2 |
C1 |
O5 |
125.992 |
|
O4 |
C1 |
O5 |
122.453 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.264 |
|
C1 |
C2 |
H7 |
107.264 |
|
C1 |
O4 |
H11 |
105.437 |
|
C2 |
C3 |
H8 |
110.626 |
|
C2 |
C3 |
H9 |
111.077 |
|
C2 |
C3 |
H10 |
111.077 |
|
C3 |
C2 |
H6 |
111.856 |
|
C3 |
C2 |
H7 |
111.856 |
|
H6 |
C2 |
H7 |
105.039 |
|
H8 |
C3 |
H9 |
108.357 |
|
H8 |
C3 |
H10 |
108.357 |
|
H9 |
C3 |
H10 |
107.218 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.