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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
wB97X-D/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4489 |
0.4499 |
0.0000 |
|
-1.3955 |
0.5953 |
0.0000 |
| C2 |
0.0000 |
0.9160 |
0.0000 |
|
-0.5931 |
-0.6980 |
0.0000 |
| C3 |
-0.9978 |
-0.2140 |
0.0000 |
|
0.8990 |
-0.4830 |
0.0000 |
| O4 |
-0.7051 |
-1.3856 |
0.0000 |
|
1.4345 |
0.5993 |
0.0000 |
| H5 |
2.1310 |
1.3036 |
0.0000 |
|
-2.4680 |
0.3865 |
0.0000 |
| H6 |
1.6592 |
-0.1618 |
0.8803 |
|
-1.1596 |
1.1977 |
0.8803 |
| H7 |
1.6592 |
-0.1618 |
-0.8803 |
|
-1.1596 |
1.1977 |
-0.8803 |
| H8 |
-0.2252 |
1.5463 |
0.8717 |
|
-0.8297 |
-1.3241 |
0.8717 |
| H9 |
-0.2252 |
1.5463 |
-0.8717 |
|
-0.8297 |
-1.3241 |
-0.8717 |
| H10 |
-2.0646 |
0.1012 |
0.0000 |
|
1.5078 |
-1.4140 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5220 |
2.5352 |
2.8300 |
1.0927 |
1.0924 |
1.0924 |
2.1827 |
2.1827 |
3.5308 |
| C2 |
1.5220 |
|
1.5075 |
2.4071 |
2.1659 |
2.1655 |
2.1655 |
1.0990 |
1.0990 |
2.2196 |
| C3 |
2.5352 |
1.5075 |
|
1.2076 |
3.4774 |
2.7996 |
2.7996 |
2.1108 |
2.1108 |
1.1124 |
| O4 |
2.8300 |
2.4071 |
1.2076 |
| 3.9083 |
2.8041 |
2.8041 |
3.0961 |
3.0961 |
2.0147 |
| H5 |
1.0927 |
2.1659 |
3.4774 |
3.9083 |
| 1.7733 |
1.7733 |
2.5239 |
2.5239 |
4.3645 |
| H6 |
1.0924 |
2.1655 |
2.7996 |
2.8041 |
1.7733 |
| 1.7607 |
2.5433 |
3.0883 |
3.8355 |
| H7 |
1.0924 |
2.1655 |
2.7996 |
2.8041 |
1.7733 |
1.7607 |
| 3.0883 |
2.5433 |
3.8355 |
| H8 |
2.1827 |
1.0990 |
2.1108 |
3.0961 |
2.5239 |
2.5433 |
3.0883 |
| 1.7433 |
2.4963 |
| H9 |
2.1827 |
1.0990 |
2.1108 |
3.0961 |
2.5239 |
3.0883 |
2.5433 |
1.7433 |
| 2.4963 |
| H10 |
3.5308 |
2.2196 |
1.1124 |
2.0147 |
4.3645 |
3.8355 |
3.8355 |
2.4963 |
2.4963 |
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Maximum atom distance is 4.3645Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.617 |
|
C2 |
C3 |
O4 |
124.523 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.756 |
|
C1 |
C2 |
H9 |
111.756 |
|
C2 |
C1 |
H5 |
110.796 |
|
C2 |
C1 |
H6 |
110.778 |
|
C2 |
C1 |
H7 |
110.778 |
|
C2 |
C3 |
H10 |
114.985 |
|
C3 |
C2 |
H8 |
107.115 |
|
C3 |
C2 |
H9 |
107.115 |
|
O4 |
C3 |
H10 |
120.491 |
|
H5 |
C1 |
H6 |
108.497 |
|
H5 |
C1 |
H7 |
108.497 |
|
H6 |
C1 |
H7 |
107.384 |
|
H8 |
C2 |
H9 |
104.961 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.