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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
B97D3/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4522 |
0.4333 |
0.0000 |
|
-1.3861 |
0.6127 |
0.0000 |
| C2 |
0.0000 |
0.9415 |
0.0000 |
|
-0.6110 |
-0.7164 |
0.0000 |
| C3 |
-1.0044 |
-0.2010 |
0.0000 |
|
0.8946 |
-0.4988 |
0.0000 |
| O4 |
-0.7034 |
-1.4031 |
0.0000 |
|
1.4456 |
0.6112 |
0.0000 |
| H5 |
2.1613 |
1.2720 |
0.0000 |
|
-2.4699 |
0.4346 |
0.0000 |
| H6 |
1.6329 |
-0.1895 |
0.8865 |
|
-1.1195 |
1.2037 |
0.8865 |
| H7 |
1.6329 |
-0.1895 |
-0.8865 |
|
-1.1195 |
1.2037 |
-0.8865 |
| H8 |
-0.2101 |
1.5732 |
0.8828 |
|
-0.8609 |
-1.3333 |
0.8828 |
| H9 |
-0.2101 |
1.5732 |
-0.8828 |
|
-0.8609 |
-1.3333 |
-0.8828 |
| H10 |
-2.0669 |
0.1424 |
0.0000 |
|
1.4803 |
-1.4496 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5386 |
2.5371 |
2.8317 |
1.0983 |
1.0984 |
1.0984 |
2.2005 |
2.2005 |
3.5311 |
| C2 |
1.5386 |
|
1.5212 |
2.4478 |
2.1864 |
2.1752 |
2.1752 |
1.1056 |
1.1056 |
2.2161 |
| C3 |
2.5371 |
1.5212 |
|
1.2392 |
3.4916 |
2.7823 |
2.7823 |
2.1349 |
2.1349 |
1.1167 |
| O4 |
2.8317 |
2.4478 |
1.2392 |
| 3.9194 |
2.7779 |
2.7779 |
3.1433 |
3.1433 |
2.0610 |
| H5 |
1.0983 |
2.1864 |
3.4916 |
3.9194 |
| 1.7891 |
1.7891 |
2.5482 |
2.5482 |
4.3765 |
| H6 |
1.0984 |
2.1752 |
2.7823 |
2.7779 |
1.7891 |
| 1.7730 |
2.5502 |
3.1039 |
3.8190 |
| H7 |
1.0984 |
2.1752 |
2.7823 |
2.7779 |
1.7891 |
1.7730 |
| 3.1039 |
2.5502 |
3.8190 |
| H8 |
2.2005 |
1.1056 |
2.1349 |
3.1433 |
2.5482 |
2.5502 |
3.1039 |
| 1.7656 |
2.5049 |
| H9 |
2.2005 |
1.1056 |
2.1349 |
3.1433 |
2.5482 |
3.1039 |
2.5502 |
1.7656 |
| 2.5049 |
| H10 |
3.5311 |
2.2161 |
1.1167 |
2.0610 |
4.3765 |
3.8190 |
3.8190 |
2.5049 |
2.5049 |
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Maximum atom distance is 4.3765Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.027 |
|
C2 |
C3 |
O4 |
124.624 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.598 |
|
C1 |
C2 |
H9 |
111.598 |
|
C2 |
C1 |
H5 |
110.920 |
|
C2 |
C1 |
H6 |
110.034 |
|
C2 |
C1 |
H7 |
110.034 |
|
C2 |
C3 |
H10 |
113.408 |
|
C3 |
C2 |
H8 |
107.673 |
|
C3 |
C2 |
H9 |
107.673 |
|
O4 |
C3 |
H10 |
121.968 |
|
H5 |
C1 |
H6 |
109.074 |
|
H5 |
C1 |
H7 |
109.074 |
|
H6 |
C1 |
H7 |
107.635 |
|
H8 |
C2 |
H9 |
105.966 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.