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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
B3LYPultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5729 |
0.0000 |
|
0.5630 |
-0.1059 |
0.0000 |
| C2 |
-0.6026 |
-0.8158 |
0.0000 |
|
-0.9132 |
-0.4413 |
0.0000 |
| C3 |
0.4523 |
-1.9200 |
0.0000 |
|
-1.8033 |
0.7996 |
0.0000 |
| O4 |
-0.9621 |
1.5321 |
0.0000 |
|
1.3278 |
-1.2289 |
0.0000 |
| O5 |
1.1813 |
0.8394 |
0.0000 |
|
1.0434 |
1.0057 |
0.0000 |
| H6 |
-1.2638 |
-0.8902 |
0.8731 |
|
-1.1085 |
-1.0774 |
0.8731 |
| H7 |
-1.2638 |
-0.8902 |
-0.8731 |
|
-1.1085 |
-1.0774 |
-0.8731 |
| H8 |
-0.0258 |
-2.9048 |
0.0000 |
|
-2.8595 |
0.5118 |
0.0000 |
| H9 |
1.0955 |
-1.8474 |
-0.8819 |
|
-1.6130 |
1.4183 |
-0.8819 |
| H10 |
1.0955 |
-1.8474 |
0.8819 |
|
-1.6130 |
1.4183 |
0.8819 |
| H11 |
-0.4893 |
2.3856 |
0.0000 |
|
2.2540 |
-0.9220 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5138 |
2.5336 |
1.3586 |
1.2110 |
2.1213 |
2.1213 |
3.4778 |
2.7992 |
2.7992 |
1.8776 |
| C2 |
1.5138 |
|
1.5271 |
2.3753 |
2.4335 |
1.0978 |
1.0978 |
2.1672 |
2.1738 |
2.1738 |
3.2034 |
| C3 |
2.5336 |
1.5271 |
| 3.7307 |
2.8541 |
2.1836 |
2.1836 |
1.0947 |
1.0939 |
1.0939 |
4.4074 |
| O4 |
1.3586 |
2.3753 |
3.7307 |
| 2.2525 |
2.5924 |
2.5924 |
4.5347 |
4.0538 |
4.0538 |
0.9757 |
| O5 |
1.2110 |
2.4335 |
2.8541 |
2.2525 |
| 3.1196 |
3.1196 |
3.9340 |
2.8292 |
2.8292 |
2.2763 |
| H6 |
2.1213 |
1.0978 |
2.1836 |
2.5924 |
3.1196 |
| 1.7463 |
2.5207 |
3.0924 |
2.5461 |
3.4775 |
| H7 |
2.1213 |
1.0978 |
2.1836 |
2.5924 |
3.1196 |
1.7463 |
| 2.5207 |
2.5461 |
3.0924 |
3.4775 |
| H8 |
3.4778 |
2.1672 |
1.0947 |
4.5347 |
3.9340 |
2.5207 |
2.5207 |
| 1.7757 |
1.7757 |
5.3107 |
| H9 |
2.7992 |
2.1738 |
1.0939 |
4.0538 |
2.8292 |
3.0924 |
2.5461 |
1.7757 |
| 1.7638 |
4.6052 |
| H10 |
2.7992 |
2.1738 |
1.0939 |
4.0538 |
2.8292 |
2.5461 |
3.0924 |
1.7757 |
1.7638 |
| 4.6052 |
| H11 |
1.8776 |
3.2034 |
4.4074 |
0.9757 |
2.2763 |
3.4775 |
3.4775 |
5.3107 |
4.6052 |
4.6052 |
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Maximum atom distance is 5.3107Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.851 |
|
C2 |
C1 |
O4 |
111.457 |
|
C2 |
C1 |
O5 |
126.173 |
|
O4 |
C1 |
O5 |
122.371 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.572 |
|
C1 |
C2 |
H7 |
107.572 |
|
C1 |
O4 |
H11 |
105.929 |
|
C2 |
C3 |
H8 |
110.410 |
|
C2 |
C3 |
H9 |
110.988 |
|
C2 |
C3 |
H10 |
110.988 |
|
C3 |
C2 |
H6 |
111.537 |
|
C3 |
C2 |
H7 |
111.537 |
|
H6 |
C2 |
H7 |
105.381 |
|
H8 |
C3 |
H9 |
108.452 |
|
H8 |
C3 |
H10 |
108.452 |
|
H9 |
C3 |
H10 |
107.444 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.