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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
HF/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4656 |
0.4591 |
0.0000 |
|
1.4192 |
-0.5872 |
0.0000 |
| C2 |
0.0000 |
0.9200 |
0.0000 |
|
0.5897 |
0.7061 |
0.0000 |
| C3 |
-1.0039 |
-0.2241 |
0.0000 |
|
-0.9141 |
0.4716 |
0.0000 |
| O4 |
-0.7197 |
-1.3907 |
0.0000 |
|
-1.4439 |
-0.6060 |
0.0000 |
| H5 |
2.1325 |
1.3229 |
0.0000 |
|
2.4847 |
-0.3517 |
0.0000 |
| H6 |
1.6818 |
-0.1463 |
0.8800 |
|
1.1970 |
-1.1903 |
0.8800 |
| H7 |
1.6818 |
-0.1463 |
-0.8800 |
|
1.1970 |
-1.1903 |
-0.8800 |
| H8 |
-0.2231 |
1.5404 |
0.8727 |
|
0.8162 |
1.3253 |
0.8727 |
| H9 |
-0.2231 |
1.5404 |
-0.8727 |
|
0.8162 |
1.3253 |
-0.8727 |
| H10 |
-2.0625 |
0.0847 |
0.0000 |
|
-1.5287 |
1.3871 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5364 |
2.5623 |
2.8631 |
1.0912 |
1.0897 |
1.0897 |
2.1870 |
2.1870 |
3.5479 |
| C2 |
1.5364 |
|
1.5220 |
2.4201 |
2.1702 |
2.1771 |
2.1771 |
1.0938 |
1.0938 |
2.2252 |
| C3 |
2.5623 |
1.5220 |
|
1.2007 |
3.4971 |
2.8273 |
2.8273 |
2.1177 |
2.1177 |
1.1027 |
| O4 |
2.8631 |
2.4201 |
1.2007 |
| 3.9368 |
2.8443 |
2.8443 |
3.0983 |
3.0983 |
1.9949 |
| H5 |
1.0912 |
2.1702 |
3.4971 |
3.9368 |
| 1.7708 |
1.7708 |
2.5215 |
2.5215 |
4.3739 |
| H6 |
1.0897 |
2.1771 |
2.8273 |
2.8443 |
1.7708 |
| 1.7600 |
2.5443 |
3.0896 |
3.8532 |
| H7 |
1.0897 |
2.1771 |
2.8273 |
2.8443 |
1.7708 |
1.7600 |
| 3.0896 |
2.5443 |
3.8532 |
| H8 |
2.1870 |
1.0938 |
2.1177 |
3.0983 |
2.5215 |
2.5443 |
3.0896 |
| 1.7454 |
2.5028 |
| H9 |
2.1870 |
1.0938 |
2.1177 |
3.0983 |
2.5215 |
3.0896 |
2.5443 |
1.7454 |
| 2.5028 |
| H10 |
3.5479 |
2.2252 |
1.1027 |
1.9949 |
4.3739 |
3.8532 |
3.8532 |
2.5028 |
2.5028 |
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Maximum atom distance is 4.3739Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.812 |
|
C2 |
C3 |
O4 |
125.041 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.393 |
|
C1 |
C2 |
H9 |
111.393 |
|
C2 |
C1 |
H5 |
110.211 |
|
C2 |
C1 |
H6 |
110.845 |
|
C2 |
C1 |
H7 |
110.845 |
|
C2 |
C3 |
H10 |
115.009 |
|
C3 |
C2 |
H8 |
106.967 |
|
C3 |
C2 |
H9 |
106.967 |
|
O4 |
C3 |
H10 |
119.950 |
|
H5 |
C1 |
H6 |
108.572 |
|
H5 |
C1 |
H7 |
108.572 |
|
H6 |
C1 |
H7 |
107.711 |
|
H8 |
C2 |
H9 |
105.855 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.