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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/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4602 |
0.4576 |
0.0000 |
|
-1.4110 |
0.5922 |
0.0000 |
| C2 |
0.0000 |
0.9219 |
0.0000 |
|
-0.5947 |
-0.7045 |
0.0000 |
| C3 |
-1.0054 |
-0.2155 |
0.0000 |
|
0.9073 |
-0.4839 |
0.0000 |
| O4 |
-0.7103 |
-1.3997 |
0.0000 |
|
1.4457 |
0.6114 |
0.0000 |
| H5 |
2.1403 |
1.3256 |
0.0000 |
|
-2.4906 |
0.3677 |
0.0000 |
| H6 |
1.6752 |
-0.1572 |
0.8894 |
|
-1.1787 |
1.2007 |
0.8894 |
| H7 |
1.6752 |
-0.1572 |
-0.8894 |
|
-1.1787 |
1.2007 |
-0.8894 |
| H8 |
-0.2285 |
1.5533 |
0.8812 |
|
-0.8273 |
-1.3343 |
0.8812 |
| H9 |
-0.2285 |
1.5533 |
-0.8812 |
|
-0.8273 |
-1.3343 |
-0.8812 |
| H10 |
-2.0797 |
0.0958 |
0.0000 |
|
1.5274 |
-1.4147 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5322 |
2.5559 |
2.8567 |
1.1027 |
1.1024 |
1.1024 |
2.1975 |
2.1975 |
3.5583 |
| C2 |
1.5322 |
|
1.5181 |
2.4278 |
2.1781 |
2.1821 |
2.1821 |
1.1079 |
1.1079 |
2.2378 |
| C3 |
2.5559 |
1.5181 |
|
1.2204 |
3.5030 |
2.8250 |
2.8250 |
2.1234 |
2.1234 |
1.1184 |
| O4 |
2.8567 |
2.4278 |
1.2204 |
| 3.9438 |
2.8330 |
2.8330 |
3.1191 |
3.1191 |
2.0277 |
| H5 |
1.1027 |
2.1781 |
3.5030 |
3.9438 |
| 1.7905 |
1.7905 |
2.5377 |
2.5377 |
4.3956 |
| H6 |
1.1024 |
2.1821 |
2.8250 |
2.8330 |
1.7905 |
| 1.7789 |
2.5593 |
3.1121 |
3.8671 |
| H7 |
1.1024 |
2.1821 |
2.8250 |
2.8330 |
1.7905 |
1.7789 |
| 3.1121 |
2.5593 |
3.8671 |
| H8 |
2.1975 |
1.1079 |
2.1234 |
3.1191 |
2.5377 |
2.5593 |
3.1121 |
| 1.7624 |
2.5155 |
| H9 |
2.1975 |
1.1079 |
2.1234 |
3.1191 |
2.5377 |
3.1121 |
2.5593 |
1.7624 |
| 2.5155 |
| H10 |
3.5583 |
2.2378 |
1.1184 |
2.0277 |
4.3956 |
3.8671 |
3.8671 |
2.5155 |
2.5155 |
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Maximum atom distance is 4.3956Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.838 |
|
C2 |
C3 |
O4 |
124.528 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.670 |
|
C1 |
C2 |
H9 |
111.670 |
|
C2 |
C1 |
H5 |
110.443 |
|
C2 |
C1 |
H6 |
110.784 |
|
C2 |
C1 |
H7 |
110.784 |
|
C2 |
C3 |
H10 |
115.318 |
|
C3 |
C2 |
H8 |
106.881 |
|
C3 |
C2 |
H9 |
106.881 |
|
O4 |
C3 |
H10 |
120.153 |
|
H5 |
C1 |
H6 |
108.582 |
|
H5 |
C1 |
H7 |
108.582 |
|
H6 |
C1 |
H7 |
107.574 |
|
H8 |
C2 |
H9 |
105.385 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.