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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
B3LYP/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4606 |
0.4637 |
0.0000 |
|
1.4159 |
-0.5861 |
0.0000 |
| C2 |
0.0000 |
0.9027 |
0.0000 |
|
0.5815 |
0.6905 |
0.0000 |
| C3 |
-1.0038 |
-0.2162 |
0.0000 |
|
-0.9070 |
0.4812 |
0.0000 |
| O4 |
-0.7166 |
-1.3894 |
0.0000 |
|
-1.4431 |
-0.6012 |
0.0000 |
| H5 |
2.1272 |
1.3281 |
0.0000 |
|
2.4825 |
-0.3544 |
0.0000 |
| H6 |
1.6925 |
-0.1395 |
0.8770 |
|
1.2048 |
-1.1969 |
0.8770 |
| H7 |
1.6925 |
-0.1395 |
-0.8770 |
|
1.2048 |
-1.1969 |
-0.8770 |
| H8 |
-0.2258 |
1.5397 |
0.8652 |
|
0.8191 |
1.3232 |
0.8652 |
| H9 |
-0.2258 |
1.5397 |
-0.8652 |
|
0.8191 |
1.3232 |
-0.8652 |
| H10 |
-2.0688 |
0.0854 |
0.0000 |
|
-1.5275 |
1.3979 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5251 |
2.5564 |
2.8591 |
1.0915 |
1.0894 |
1.0894 |
2.1795 |
2.1795 |
3.5497 |
| C2 |
1.5251 |
|
1.5031 |
2.4015 |
2.1693 |
2.1725 |
2.1725 |
1.0979 |
1.0979 |
2.2244 |
| C3 |
2.5564 |
1.5031 |
|
1.2079 |
3.4911 |
2.8364 |
2.8364 |
2.1064 |
2.1064 |
1.1069 |
| O4 |
2.8591 |
2.4015 |
1.2079 |
| 3.9334 |
2.8523 |
2.8523 |
3.0935 |
3.0935 |
2.0009 |
| H5 |
1.0915 |
2.1693 |
3.4911 |
3.9334 |
| 1.7640 |
1.7640 |
2.5159 |
2.5159 |
4.3762 |
| H6 |
1.0894 |
2.1725 |
2.8364 |
2.8523 |
1.7640 |
| 1.7540 |
2.5495 |
3.0879 |
3.8688 |
| H7 |
1.0894 |
2.1725 |
2.8364 |
2.8523 |
1.7640 |
1.7540 |
| 3.0879 |
2.5495 |
3.8688 |
| H8 |
2.1795 |
1.0979 |
2.1064 |
3.0935 |
2.5159 |
2.5495 |
3.0879 |
| 1.7304 |
2.5021 |
| H9 |
2.1795 |
1.0979 |
2.1064 |
3.0935 |
2.5159 |
3.0879 |
2.5495 |
1.7304 |
| 2.5021 |
| H10 |
3.5497 |
2.2244 |
1.1069 |
2.0009 |
4.3762 |
3.8688 |
3.8688 |
2.5021 |
2.5021 |
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Maximum atom distance is 4.3762Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
115.170 |
|
C2 |
C3 |
O4 |
124.351 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.342 |
|
C1 |
C2 |
H9 |
111.342 |
|
C2 |
C1 |
H5 |
110.914 |
|
C2 |
C1 |
H6 |
111.299 |
|
C2 |
C1 |
H7 |
111.299 |
|
C2 |
C3 |
H10 |
116.089 |
|
C3 |
C2 |
H8 |
107.132 |
|
C3 |
C2 |
H9 |
107.132 |
|
O4 |
C3 |
H10 |
119.561 |
|
H5 |
C1 |
H6 |
107.966 |
|
H5 |
C1 |
H7 |
107.966 |
|
H6 |
C1 |
H7 |
107.228 |
|
H8 |
C2 |
H9 |
104.008 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.