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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3CH2CHO (Propanal)
1A' CS
1910171554
InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3 INChIKey=NBBJYMSMWIIQGU-UHFFFAOYSA-N
CCD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4557 |
0.4486 |
0.0000 |
|
1.4023 |
-0.5948 |
0.0000 |
| C2 |
0.0000 |
0.9144 |
0.0000 |
|
0.5892 |
0.6994 |
0.0000 |
| C3 |
-1.0069 |
-0.2089 |
0.0000 |
|
-0.9047 |
0.4890 |
0.0000 |
| O4 |
-0.7095 |
-1.3874 |
0.0000 |
|
-1.4365 |
-0.6039 |
0.0000 |
| H5 |
2.1400 |
1.3044 |
0.0000 |
|
2.4770 |
-0.3812 |
0.0000 |
| H6 |
1.6748 |
-0.1612 |
0.8808 |
|
1.1770 |
-1.2023 |
0.8808 |
| H7 |
1.6748 |
-0.1612 |
-0.8808 |
|
1.1770 |
-1.2023 |
-0.8808 |
| H8 |
-0.2150 |
1.5533 |
0.8708 |
|
0.8363 |
1.3265 |
0.8708 |
| H9 |
-0.2150 |
1.5533 |
-0.8708 |
|
0.8363 |
1.3265 |
-0.8708 |
| H10 |
-2.0759 |
0.0856 |
0.0000 |
|
-1.5325 |
1.4030 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5284 |
2.5489 |
2.8389 |
1.0957 |
1.0935 |
1.0935 |
2.1840 |
2.1840 |
3.5502 |
| C2 |
1.5284 |
|
1.5086 |
2.4087 |
2.1753 |
2.1766 |
2.1766 |
1.1012 |
1.1012 |
2.2353 |
| C3 |
2.5489 |
1.5086 |
|
1.2155 |
3.4919 |
2.8231 |
2.8231 |
2.1191 |
2.1191 |
1.1089 |
| O4 |
2.8389 |
2.4087 |
1.2155 |
| 3.9199 |
2.8221 |
2.8221 |
3.1065 |
3.1065 |
2.0092 |
| H5 |
1.0957 |
2.1753 |
3.4919 |
3.9199 |
| 1.7720 |
1.7720 |
2.5232 |
2.5232 |
4.3886 |
| H6 |
1.0935 |
2.1766 |
2.8231 |
2.8221 |
1.7720 |
| 1.7616 |
2.5517 |
3.0950 |
3.8607 |
| H7 |
1.0935 |
2.1766 |
2.8231 |
2.8221 |
1.7720 |
1.7616 |
| 3.0950 |
2.5517 |
3.8607 |
| H8 |
2.1840 |
1.1012 |
2.1191 |
3.1065 |
2.5232 |
2.5517 |
3.0950 |
| 1.7416 |
2.5250 |
| H9 |
2.1840 |
1.1012 |
2.1191 |
3.1065 |
2.5232 |
3.0950 |
2.5517 |
1.7416 |
| 2.5250 |
| H10 |
3.5502 |
2.2353 |
1.1089 |
2.0092 |
4.3886 |
3.8607 |
3.8607 |
2.5250 |
2.5250 |
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Maximum atom distance is 4.3886Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
114.127 |
|
C2 |
C3 |
O4 |
123.966 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.269 |
|
C1 |
C2 |
H9 |
111.269 |
|
C2 |
C1 |
H5 |
110.907 |
|
C2 |
C1 |
H6 |
111.152 |
|
C2 |
C1 |
H7 |
111.152 |
|
C2 |
C3 |
H10 |
116.469 |
|
C3 |
C2 |
H8 |
107.559 |
|
C3 |
C2 |
H9 |
107.559 |
|
O4 |
C3 |
H10 |
119.566 |
|
H5 |
C1 |
H6 |
108.082 |
|
H5 |
C1 |
H7 |
108.082 |
|
H6 |
C1 |
H7 |
107.314 |
|
H8 |
C2 |
H9 |
104.516 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.