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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
B3LYP/SDD
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5640 |
0.0000 |
|
0.5528 |
0.1116 |
0.0000 |
| C2 |
-0.5935 |
-0.8294 |
0.0000 |
|
-0.6955 |
-0.7459 |
0.0000 |
| C3 |
0.4726 |
-1.9367 |
0.0000 |
|
-1.9919 |
0.0799 |
0.0000 |
| O4 |
-0.9998 |
1.5348 |
0.0000 |
|
1.7023 |
-0.6762 |
0.0000 |
| O5 |
1.2010 |
0.8703 |
0.0000 |
|
0.6153 |
1.3495 |
0.0000 |
| H6 |
-1.2519 |
-0.9076 |
0.8760 |
|
-0.6418 |
-1.4067 |
0.8760 |
| H7 |
-1.2519 |
-0.9076 |
-0.8760 |
|
-0.6418 |
-1.4067 |
-0.8760 |
| H8 |
-0.0076 |
-2.9225 |
0.0000 |
|
-2.8632 |
-0.5860 |
0.0000 |
| H9 |
1.1169 |
-1.8642 |
-0.8832 |
|
-2.0484 |
0.7257 |
-0.8832 |
| H10 |
1.1169 |
-1.8642 |
0.8832 |
|
-2.0484 |
0.7257 |
0.8832 |
| H11 |
-0.6069 |
2.4377 |
0.0000 |
|
2.5095 |
-0.1123 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5145 |
2.5449 |
1.3936 |
1.2395 |
2.1213 |
2.1213 |
3.4865 |
2.8149 |
2.8149 |
1.9695 |
| C2 |
1.5145 |
|
1.5371 |
2.3988 |
2.4717 |
1.0986 |
1.0986 |
2.1736 |
2.1855 |
2.1855 |
3.2671 |
| C3 |
2.5449 |
1.5371 |
| 3.7708 |
2.8999 |
2.1910 |
2.1910 |
1.0966 |
1.0956 |
1.0956 |
4.5055 |
| O4 |
1.3936 |
2.3988 |
3.7708 |
| 2.2990 |
2.6069 |
2.6069 |
4.5664 |
4.1005 |
4.1005 |
0.9847 |
| O5 |
1.2395 |
2.4717 |
2.8999 |
2.2990 |
| 3.1536 |
3.1536 |
3.9808 |
2.8749 |
2.8749 |
2.3927 |
| H6 |
2.1213 |
1.0986 |
2.1910 |
2.6069 |
3.1536 |
| 1.7521 |
2.5250 |
3.1018 |
2.5546 |
3.5177 |
| H7 |
2.1213 |
1.0986 |
2.1910 |
2.6069 |
3.1536 |
1.7521 |
| 2.5250 |
2.5546 |
3.1018 |
3.5177 |
| H8 |
3.4865 |
2.1736 |
1.0966 |
4.5664 |
3.9808 |
2.5250 |
2.5250 |
| 1.7790 |
1.7790 |
5.3936 |
| H9 |
2.8149 |
2.1855 |
1.0956 |
4.1005 |
2.8749 |
3.1018 |
2.5546 |
1.7790 |
| 1.7665 |
4.7178 |
| H10 |
2.8149 |
2.1855 |
1.0956 |
4.1005 |
2.8749 |
2.5546 |
3.1018 |
1.7790 |
1.7665 |
| 4.7178 |
| H11 |
1.9695 |
3.2671 |
4.5055 |
0.9847 |
2.3927 |
3.5177 |
3.5177 |
5.3936 |
4.7178 |
4.7178 |
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Maximum atom distance is 5.3936Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.012 |
|
C2 |
C1 |
O4 |
111.085 |
|
C2 |
C1 |
O5 |
127.381 |
|
O4 |
C1 |
O5 |
121.535 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.476 |
|
C1 |
C2 |
H7 |
107.476 |
|
C1 |
O4 |
H11 |
110.636 |
|
C2 |
C3 |
H8 |
110.110 |
|
C2 |
C3 |
H9 |
111.114 |
|
C2 |
C3 |
H10 |
111.114 |
|
C3 |
C2 |
H6 |
111.369 |
|
C3 |
C2 |
H7 |
111.369 |
|
H6 |
C2 |
H7 |
105.764 |
|
H8 |
C3 |
H9 |
108.479 |
|
H8 |
C3 |
H10 |
108.479 |
|
H9 |
C3 |
H10 |
107.443 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.