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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
QCISD/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5656 |
0.0000 |
|
0.5547 |
0.1103 |
0.0000 |
| C2 |
-0.6074 |
-0.8254 |
0.0000 |
|
-0.6911 |
-0.7567 |
0.0000 |
| C3 |
0.4619 |
-1.9400 |
0.0000 |
|
-1.9928 |
0.0746 |
0.0000 |
| O4 |
-0.9891 |
1.5542 |
0.0000 |
|
1.7173 |
-0.6669 |
0.0000 |
| O5 |
1.2129 |
0.8481 |
0.0000 |
|
0.5952 |
1.3550 |
0.0000 |
| H6 |
-1.2664 |
-0.9023 |
0.8825 |
|
-0.6380 |
-1.4181 |
0.8825 |
| H7 |
-1.2664 |
-0.9023 |
-0.8825 |
|
-0.6380 |
-1.4181 |
-0.8825 |
| H8 |
-0.0248 |
-2.9287 |
0.0000 |
|
-2.8676 |
-0.5955 |
0.0000 |
| H9 |
1.1068 |
-1.8658 |
-0.8894 |
|
-2.0459 |
0.7216 |
-0.8894 |
| H10 |
1.1068 |
-1.8658 |
0.8894 |
|
-2.0459 |
0.7216 |
0.8894 |
| H11 |
-0.5737 |
2.4455 |
0.0000 |
|
2.5104 |
-0.0857 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5178 |
2.5478 |
1.3985 |
1.2454 |
2.1301 |
2.1301 |
3.4943 |
2.8156 |
2.8156 |
1.9655 |
| C2 |
1.5178 |
|
1.5446 |
2.4100 |
2.4727 |
1.1041 |
1.1041 |
2.1825 |
2.1936 |
2.1936 |
3.2710 |
| C3 |
2.5478 |
1.5446 |
| 3.7835 |
2.8875 |
2.2006 |
2.2006 |
1.1019 |
1.1011 |
1.1011 |
4.5061 |
| O4 |
1.3985 |
2.4100 |
3.7835 |
| 2.3125 |
2.6249 |
2.6249 |
4.5854 |
4.1086 |
4.1086 |
0.9833 |
| O5 |
1.2454 |
2.4727 |
2.8875 |
2.3125 |
| 3.1606 |
3.1606 |
3.9743 |
2.8579 |
2.8579 |
2.3966 |
| H6 |
2.1301 |
1.1041 |
2.2006 |
2.6249 |
3.1606 |
| 1.7650 |
2.5351 |
3.1145 |
2.5613 |
3.5308 |
| H7 |
2.1301 |
1.1041 |
2.2006 |
2.6249 |
3.1606 |
1.7650 |
| 2.5351 |
2.5613 |
3.1145 |
3.5308 |
| H8 |
3.4943 |
2.1825 |
1.1019 |
4.5854 |
3.9743 |
2.5351 |
2.5351 |
| 1.7892 |
1.7892 |
5.4021 |
| H9 |
2.8156 |
2.1936 |
1.1011 |
4.1086 |
2.8579 |
3.1145 |
2.5613 |
1.7892 |
| 1.7788 |
4.7119 |
| H10 |
2.8156 |
2.1936 |
1.1011 |
4.1086 |
2.8579 |
2.5613 |
3.1145 |
1.7892 |
1.7788 |
| 4.7119 |
| H11 |
1.9655 |
3.2710 |
4.5061 |
0.9833 |
2.3966 |
3.5308 |
3.5308 |
5.4021 |
4.7119 |
4.7119 |
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Maximum atom distance is 5.4021Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.599 |
|
C2 |
C1 |
O4 |
111.398 |
|
C2 |
C1 |
O5 |
126.699 |
|
O4 |
C1 |
O5 |
121.903 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.619 |
|
C1 |
C2 |
H7 |
107.619 |
|
C1 |
O4 |
H11 |
109.996 |
|
C2 |
C3 |
H8 |
109.978 |
|
C2 |
C3 |
H9 |
110.906 |
|
C2 |
C3 |
H10 |
110.906 |
|
C3 |
C2 |
H6 |
111.281 |
|
C3 |
C2 |
H7 |
111.281 |
|
H6 |
C2 |
H7 |
106.129 |
|
H8 |
C3 |
H9 |
108.610 |
|
H8 |
C3 |
H10 |
108.610 |
|
H9 |
C3 |
H10 |
107.751 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.