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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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Geometry for CH3CH2CHO (Propanal)
1A' CS
1910171554
InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3 INChIKey=NBBJYMSMWIIQGU-UHFFFAOYSA-N
MP2/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4480 |
0.4164 |
0.0000 |
|
1.3721 |
-0.6224 |
0.0000 |
| C2 |
0.0000 |
0.9517 |
0.0000 |
|
0.6173 |
0.7243 |
0.0000 |
| C3 |
-1.0117 |
-0.1889 |
0.0000 |
|
-0.8925 |
0.5125 |
0.0000 |
| O4 |
-0.6967 |
-1.3995 |
0.0000 |
|
-1.4380 |
-0.6132 |
0.0000 |
| H5 |
2.1666 |
1.2411 |
0.0000 |
|
2.4540 |
-0.4609 |
0.0000 |
| H6 |
1.6197 |
-0.2047 |
0.8834 |
|
1.0999 |
-1.2064 |
0.8834 |
| H7 |
1.6197 |
-0.2047 |
-0.8834 |
|
1.0999 |
-1.2064 |
-0.8834 |
| H8 |
-0.1907 |
1.5789 |
0.8820 |
|
0.8790 |
1.3253 |
0.8820 |
| H9 |
-0.1907 |
1.5789 |
-0.8820 |
|
0.8790 |
1.3253 |
-0.8820 |
| H10 |
-2.0689 |
0.1315 |
0.0000 |
|
-1.4892 |
1.4422 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5438 |
2.5331 |
2.8101 |
1.0939 |
1.0934 |
1.0934 |
2.1943 |
2.1943 |
3.5284 |
| C2 |
1.5438 |
|
1.5246 |
2.4522 |
2.1859 |
2.1774 |
2.1774 |
1.0989 |
1.0989 |
2.2255 |
| C3 |
2.5331 |
1.5246 |
|
1.2510 |
3.4852 |
2.7758 |
2.7758 |
2.1393 |
2.1393 |
1.1047 |
| O4 |
2.8101 |
2.4522 |
1.2510 |
| 3.8950 |
2.7520 |
2.7520 |
3.1472 |
3.1472 |
2.0560 |
| H5 |
1.0939 |
2.1859 |
3.4852 |
3.8950 |
| 1.7804 |
1.7804 |
2.5395 |
2.5395 |
4.3785 |
| H6 |
1.0934 |
2.1774 |
2.7758 |
2.7520 |
1.7804 |
| 1.7667 |
2.5414 |
3.0944 |
3.8078 |
| H7 |
1.0934 |
2.1774 |
2.7758 |
2.7520 |
1.7804 |
1.7667 |
| 3.0944 |
2.5414 |
3.8078 |
| H8 |
2.1943 |
1.0989 |
2.1393 |
3.1472 |
2.5395 |
2.5414 |
3.0944 |
| 1.7640 |
2.5299 |
| H9 |
2.1943 |
1.0989 |
2.1393 |
3.1472 |
2.5395 |
3.0944 |
2.5414 |
1.7640 |
| 2.5299 |
| H10 |
3.5284 |
2.2255 |
1.1047 |
2.0560 |
4.3785 |
3.8078 |
3.8078 |
2.5299 |
2.5299 |
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Maximum atom distance is 4.3785Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.286 |
|
C2 |
C3 |
O4 |
123.839 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.143 |
|
C1 |
C2 |
H9 |
111.143 |
|
C2 |
C1 |
H5 |
110.778 |
|
C2 |
C1 |
H6 |
110.136 |
|
C2 |
C1 |
H7 |
110.136 |
|
C2 |
C3 |
H10 |
114.714 |
|
C3 |
C2 |
H8 |
108.166 |
|
C3 |
C2 |
H9 |
108.166 |
|
O4 |
C3 |
H10 |
121.447 |
|
H5 |
C1 |
H6 |
108.969 |
|
H5 |
C1 |
H7 |
108.969 |
|
H6 |
C1 |
H7 |
107.786 |
|
H8 |
C2 |
H9 |
106.757 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.