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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/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4591 |
0.4699 |
0.0000 |
|
-1.4177 |
0.5832 |
0.0000 |
| C2 |
0.0000 |
0.9073 |
0.0000 |
|
-0.5858 |
-0.6929 |
0.0000 |
| C3 |
-0.9972 |
-0.2227 |
0.0000 |
|
0.9053 |
-0.4737 |
0.0000 |
| O4 |
-0.7166 |
-1.3953 |
0.0000 |
|
1.4480 |
0.6029 |
0.0000 |
| H5 |
2.1209 |
1.3373 |
0.0000 |
|
-2.4830 |
0.3480 |
0.0000 |
| H6 |
1.6858 |
-0.1355 |
0.8783 |
|
-1.2000 |
1.1919 |
0.8783 |
| H7 |
1.6858 |
-0.1355 |
-0.8783 |
|
-1.2000 |
1.1919 |
-0.8783 |
| H8 |
-0.2349 |
1.5361 |
0.8687 |
|
-0.8123 |
-1.3248 |
0.8687 |
| H9 |
-0.2349 |
1.5361 |
-0.8687 |
|
-0.8123 |
-1.3248 |
-0.8687 |
| H10 |
-2.0619 |
0.0966 |
0.0000 |
|
1.5122 |
-1.4049 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5233 |
2.5521 |
2.8658 |
1.0910 |
1.0906 |
1.0906 |
2.1821 |
2.1821 |
3.5407 |
| C2 |
1.5233 |
|
1.5071 |
2.4115 |
2.1640 |
2.1682 |
2.1682 |
1.0979 |
1.0979 |
2.2155 |
| C3 |
2.5521 |
1.5071 |
|
1.2056 |
3.4866 |
2.8245 |
2.8245 |
2.1046 |
2.1046 |
1.1115 |
| O4 |
2.8658 |
2.4115 |
1.2056 |
| 3.9393 |
2.8513 |
2.8513 |
3.0951 |
3.0951 |
2.0088 |
| H5 |
1.0910 |
2.1640 |
3.4866 |
3.9393 |
| 1.7691 |
1.7691 |
2.5187 |
2.5187 |
4.3629 |
| H6 |
1.0906 |
2.1682 |
2.8245 |
2.8513 |
1.7691 |
| 1.7566 |
2.5463 |
3.0880 |
3.8562 |
| H7 |
1.0906 |
2.1682 |
2.8245 |
2.8513 |
1.7691 |
1.7566 |
| 3.0880 |
2.5463 |
3.8562 |
| H8 |
2.1821 |
1.0979 |
2.1046 |
3.0951 |
2.5187 |
2.5463 |
3.0880 |
| 1.7375 |
2.4829 |
| H9 |
2.1821 |
1.0979 |
2.1046 |
3.0951 |
2.5187 |
3.0880 |
2.5463 |
1.7375 |
| 2.4829 |
| H10 |
3.5407 |
2.2155 |
1.1115 |
2.0088 |
4.3629 |
3.8562 |
3.8562 |
2.4829 |
2.4829 |
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Maximum atom distance is 4.3629Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
114.738 |
|
C2 |
C3 |
O4 |
125.118 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.681 |
|
C1 |
C2 |
H9 |
111.681 |
|
C2 |
C1 |
H5 |
110.653 |
|
C2 |
C1 |
H6 |
111.010 |
|
C2 |
C1 |
H7 |
111.010 |
|
C2 |
C3 |
H10 |
114.731 |
|
C3 |
C2 |
H8 |
106.732 |
|
C3 |
C2 |
H9 |
106.732 |
|
O4 |
C3 |
H10 |
120.152 |
|
H5 |
C1 |
H6 |
108.377 |
|
H5 |
C1 |
H7 |
108.377 |
|
H6 |
C1 |
H7 |
107.291 |
|
H8 |
C2 |
H9 |
104.614 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.