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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=FULL/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.4454 |
0.4460 |
0.0000 |
|
-1.3800 |
0.6196 |
0.0000 |
C2 |
0.0000 |
0.9201 |
0.0000 |
|
-0.6076 |
-0.6910 |
0.0000 |
C3 |
-0.9983 |
-0.2105 |
0.0000 |
|
0.8887 |
-0.5011 |
0.0000 |
O4 |
-0.7003 |
-1.3861 |
0.0000 |
|
1.4412 |
0.5785 |
0.0000 |
H5 |
2.1324 |
1.2949 |
0.0000 |
|
-2.4565 |
0.4357 |
0.0000 |
H6 |
1.6476 |
-0.1680 |
0.8797 |
|
-1.1263 |
1.2141 |
0.8797 |
H7 |
1.6476 |
-0.1680 |
-0.8797 |
|
-1.1263 |
1.2141 |
-0.8797 |
H8 |
-0.2220 |
1.5470 |
0.8736 |
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-0.8549 |
-1.3084 |
0.8736 |
H9 |
-0.2220 |
1.5470 |
-0.8736 |
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-0.8549 |
-1.3084 |
-0.8736 |
H10 |
-2.0643 |
0.1026 |
0.0000 |
|
1.4825 |
-1.4401 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
|
1.5212 |
2.5304 |
2.8214 |
1.0921 |
1.0917 |
1.0917 |
2.1808 |
2.1808 |
3.5264 |
C2 |
1.5212 |
|
1.5083 |
2.4102 |
2.1651 |
2.1616 |
2.1616 |
1.0980 |
1.0980 |
2.2203 |
C3 |
2.5304 |
1.5083 |
|
1.2128 |
3.4739 |
2.7886 |
2.7886 |
2.1106 |
2.1106 |
1.1110 |
O4 |
2.8214 |
2.4102 |
1.2128 |
| 3.9003 |
2.7875 |
2.7875 |
3.0976 |
3.0976 |
2.0191 |
H5 |
1.0921 |
2.1651 |
3.4739 |
3.9003 |
| 1.7746 |
1.7746 |
2.5239 |
2.5239 |
4.3628 |
H6 |
1.0917 |
2.1616 |
2.7886 |
2.7875 |
1.7746 |
| 1.7594 |
2.5370 |
3.0839 |
3.8242 |
H7 |
1.0917 |
2.1616 |
2.7886 |
2.7875 |
1.7746 |
1.7594 |
| 3.0839 |
2.5370 |
3.8242 |
H8 |
2.1808 |
1.0980 |
2.1106 |
3.0976 |
2.5239 |
2.5370 |
3.0839 |
| 1.7472 |
2.4987 |
H9 |
2.1808 |
1.0980 |
2.1106 |
3.0976 |
2.5239 |
3.0839 |
2.5370 |
1.7472 |
| 2.4987 |
H10 |
3.5264 |
2.2203 |
1.1110 |
2.0191 |
4.3628 |
3.8242 |
3.8242 |
2.4987 |
2.4987 |
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Maximum atom distance is 4.3628Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
113.282 |
|
C2 |
C3 |
O4 |
124.332 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
111.721 |
|
C1 |
C2 |
H9 |
111.721 |
C2 |
C1 |
H5 |
110.821 |
|
C2 |
C1 |
H6 |
110.563 |
C2 |
C1 |
H7 |
110.563 |
|
C2 |
C3 |
H10 |
115.076 |
C3 |
C2 |
H8 |
107.109 |
|
C3 |
C2 |
H9 |
107.109 |
O4 |
C3 |
H10 |
120.592 |
|
H5 |
C1 |
H6 |
108.706 |
H5 |
C1 |
H7 |
108.706 |
|
H6 |
C1 |
H7 |
107.386 |
H8 |
C2 |
H9 |
105.438 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.