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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
QCISD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4562 |
0.4503 |
0.0000 |
|
1.4026 |
-0.5966 |
0.0000 |
| C2 |
0.0000 |
0.9167 |
0.0000 |
|
0.5920 |
0.6998 |
0.0000 |
| C3 |
-1.0076 |
-0.2085 |
0.0000 |
|
-0.9040 |
0.4916 |
0.0000 |
| O4 |
-0.7094 |
-1.3923 |
0.0000 |
|
-1.4408 |
-0.6049 |
0.0000 |
| H5 |
2.1414 |
1.3065 |
0.0000 |
|
2.4786 |
-0.3855 |
0.0000 |
| H6 |
1.6757 |
-0.1601 |
0.8812 |
|
1.1759 |
-1.2044 |
0.8812 |
| H7 |
1.6757 |
-0.1601 |
-0.8812 |
|
1.1759 |
-1.2044 |
-0.8812 |
| H8 |
-0.2158 |
1.5559 |
0.8713 |
|
0.8401 |
1.3273 |
0.8713 |
| H9 |
-0.2158 |
1.5559 |
-0.8713 |
|
0.8401 |
1.3273 |
-0.8713 |
| H10 |
-2.0772 |
0.0897 |
0.0000 |
|
-1.5279 |
1.4101 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5290 |
2.5504 |
2.8434 |
1.0966 |
1.0942 |
1.0942 |
2.1856 |
2.1856 |
3.5517 |
| C2 |
1.5290 |
|
1.5104 |
2.4155 |
2.1765 |
2.1780 |
2.1780 |
1.1020 |
1.1020 |
2.2358 |
| C3 |
2.5504 |
1.5104 |
|
1.2208 |
3.4945 |
2.8247 |
2.8247 |
2.1212 |
2.1212 |
1.1104 |
| O4 |
2.8434 |
2.4155 |
1.2208 |
| 3.9256 |
2.8255 |
2.8255 |
3.1137 |
3.1137 |
2.0168 |
| H5 |
1.0966 |
2.1765 |
3.4945 |
3.9256 |
| 1.7732 |
1.7732 |
2.5254 |
2.5254 |
4.3905 |
| H6 |
1.0942 |
2.1780 |
2.8247 |
2.8255 |
1.7732 |
| 1.7624 |
2.5539 |
3.0974 |
3.8630 |
| H7 |
1.0942 |
2.1780 |
2.8247 |
2.8255 |
1.7732 |
1.7624 |
| 3.0974 |
2.5539 |
3.8630 |
| H8 |
2.1856 |
1.1020 |
2.1212 |
3.1137 |
2.5254 |
2.5539 |
3.0974 |
| 1.7426 |
2.5246 |
| H9 |
2.1856 |
1.1020 |
2.1212 |
3.1137 |
2.5254 |
3.0974 |
2.5539 |
1.7426 |
| 2.5246 |
| H10 |
3.5517 |
2.2358 |
1.1104 |
2.0168 |
4.3905 |
3.8630 |
3.8630 |
2.5246 |
2.5246 |
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Maximum atom distance is 4.3905Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
114.088 |
|
C2 |
C3 |
O4 |
124.014 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.311 |
|
C1 |
C2 |
H9 |
111.311 |
|
C2 |
C1 |
H5 |
110.915 |
|
C2 |
C1 |
H6 |
111.171 |
|
C2 |
C1 |
H7 |
111.171 |
|
C2 |
C3 |
H10 |
116.262 |
|
C3 |
C2 |
H8 |
107.547 |
|
C3 |
C2 |
H9 |
107.547 |
|
O4 |
C3 |
H10 |
119.723 |
|
H5 |
C1 |
H6 |
108.072 |
|
H5 |
C1 |
H7 |
108.072 |
|
H6 |
C1 |
H7 |
107.284 |
|
H8 |
C2 |
H9 |
104.494 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.