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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/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4740 |
0.4677 |
0.0000 |
|
1.4246 |
-0.6017 |
0.0000 |
| C2 |
0.0000 |
0.9300 |
0.0000 |
|
0.6040 |
0.7072 |
0.0000 |
| C3 |
-1.0160 |
-0.2097 |
0.0000 |
|
-0.9087 |
0.5004 |
0.0000 |
| O4 |
-0.7190 |
-1.4246 |
0.0000 |
|
-1.4720 |
-0.6163 |
0.0000 |
| H5 |
2.1483 |
1.3333 |
0.0000 |
|
2.4995 |
-0.3814 |
0.0000 |
| H6 |
1.6925 |
-0.1444 |
0.8828 |
|
1.1933 |
-1.2090 |
0.8828 |
| H7 |
1.6925 |
-0.1444 |
-0.8828 |
|
1.1933 |
-1.2090 |
-0.8828 |
| H8 |
-0.2224 |
1.5635 |
0.8761 |
|
0.8463 |
1.3333 |
0.8761 |
| H9 |
-0.2224 |
1.5635 |
-0.8761 |
|
0.8463 |
1.3333 |
-0.8761 |
| H10 |
-2.0844 |
0.0972 |
0.0000 |
|
-1.5219 |
1.4276 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5448 |
2.5804 |
2.8966 |
1.0972 |
1.0963 |
1.0963 |
2.2014 |
2.2014 |
3.5776 |
| C2 |
1.5448 |
|
1.5268 |
2.4620 |
2.1859 |
2.1905 |
2.1905 |
1.1038 |
1.1038 |
2.2446 |
| C3 |
2.5804 |
1.5268 |
|
1.2507 |
3.5204 |
2.8495 |
2.8495 |
2.1310 |
2.1310 |
1.1116 |
| O4 |
2.8966 |
2.4620 |
1.2507 |
| 3.9784 |
2.8695 |
2.8695 |
3.1532 |
3.1532 |
2.0445 |
| H5 |
1.0972 |
2.1859 |
3.5204 |
3.9784 |
| 1.7806 |
1.7806 |
2.5379 |
2.5379 |
4.4095 |
| H6 |
1.0963 |
2.1905 |
2.8495 |
2.8695 |
1.7806 |
| 1.7657 |
2.5659 |
3.1109 |
3.8862 |
| H7 |
1.0963 |
2.1905 |
2.8495 |
2.8695 |
1.7806 |
1.7657 |
| 3.1109 |
2.5659 |
3.8862 |
| H8 |
2.2014 |
1.1038 |
2.1310 |
3.1532 |
2.5379 |
2.5659 |
3.1109 |
| 1.7522 |
2.5268 |
| H9 |
2.2014 |
1.1038 |
2.1310 |
3.1532 |
2.5379 |
3.1109 |
2.5659 |
1.7522 |
| 2.5268 |
| H10 |
3.5776 |
2.2446 |
1.1116 |
2.0445 |
4.4095 |
3.8862 |
3.8862 |
2.5268 |
2.5268 |
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Maximum atom distance is 4.4095Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
114.301 |
|
C2 |
C3 |
O4 |
124.552 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.348 |
|
C1 |
C2 |
H9 |
111.348 |
|
C2 |
C1 |
H5 |
110.506 |
|
C2 |
C1 |
H6 |
110.934 |
|
C2 |
C1 |
H7 |
110.934 |
|
C2 |
C3 |
H10 |
115.693 |
|
C3 |
C2 |
H8 |
107.117 |
|
C3 |
C2 |
H9 |
107.117 |
|
O4 |
C3 |
H10 |
119.755 |
|
H5 |
C1 |
H6 |
108.537 |
|
H5 |
C1 |
H7 |
108.537 |
|
H6 |
C1 |
H7 |
107.284 |
|
H8 |
C2 |
H9 |
105.070 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.