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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
B3LYPultrafine/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4562 |
0.4593 |
0.0000 |
|
-1.4077 |
0.5915 |
0.0000 |
| C2 |
0.0000 |
0.9134 |
0.0000 |
|
-0.5907 |
-0.6967 |
0.0000 |
| C3 |
-1.0005 |
-0.2187 |
0.0000 |
|
0.9045 |
-0.4802 |
0.0000 |
| O4 |
-0.7099 |
-1.3928 |
0.0000 |
|
1.4422 |
0.6031 |
0.0000 |
| H5 |
2.1380 |
1.3234 |
0.0000 |
|
-2.4866 |
0.3734 |
0.0000 |
| H6 |
1.6757 |
-0.1568 |
0.8854 |
|
-1.1767 |
1.2033 |
0.8854 |
| H7 |
1.6757 |
-0.1568 |
-0.8854 |
|
-1.1767 |
1.2033 |
-0.8854 |
| H8 |
-0.2343 |
1.5506 |
0.8754 |
|
-0.8242 |
-1.3342 |
0.8754 |
| H9 |
-0.2343 |
1.5506 |
-0.8754 |
|
-0.8242 |
-1.3342 |
-0.8754 |
| H10 |
-2.0756 |
0.1073 |
0.0000 |
|
1.5136 |
-1.4242 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5253 |
2.5485 |
2.8499 |
1.1007 |
1.1008 |
1.1008 |
2.1943 |
2.1943 |
3.5492 |
| C2 |
1.5253 |
|
1.5109 |
2.4130 |
2.1769 |
2.1765 |
2.1765 |
1.1078 |
1.1078 |
2.2266 |
| C3 |
2.5485 |
1.5109 |
|
1.2094 |
3.4969 |
2.8195 |
2.8195 |
2.1176 |
2.1176 |
1.1235 |
| O4 |
2.8499 |
2.4130 |
1.2094 |
| 3.9355 |
2.8290 |
2.8290 |
3.1075 |
3.1075 |
2.0286 |
| H5 |
1.1007 |
2.1769 |
3.4969 |
3.9355 |
| 1.7856 |
1.7856 |
2.5388 |
2.5388 |
4.3855 |
| H6 |
1.1008 |
2.1765 |
2.8195 |
2.8290 |
1.7856 |
| 1.7709 |
2.5619 |
3.1087 |
3.8634 |
| H7 |
1.1008 |
2.1765 |
2.8195 |
2.8290 |
1.7856 |
1.7709 |
| 3.1087 |
2.5619 |
3.8634 |
| H8 |
2.1943 |
1.1078 |
2.1176 |
3.1075 |
2.5388 |
2.5619 |
3.1087 |
| 1.7508 |
2.4979 |
| H9 |
2.1943 |
1.1078 |
2.1176 |
3.1075 |
2.5388 |
3.1087 |
2.5619 |
1.7508 |
| 2.4979 |
| H10 |
3.5492 |
2.2266 |
1.1235 |
2.0286 |
4.3855 |
3.8634 |
3.8634 |
2.4979 |
2.4979 |
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Maximum atom distance is 4.3855Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
114.145 |
|
C2 |
C3 |
O4 |
124.634 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.910 |
|
C1 |
C2 |
H9 |
111.910 |
|
C2 |
C1 |
H5 |
110.955 |
|
C2 |
C1 |
H6 |
110.918 |
|
C2 |
C1 |
H7 |
110.918 |
|
C2 |
C3 |
H10 |
114.593 |
|
C3 |
C2 |
H8 |
106.917 |
|
C3 |
C2 |
H9 |
106.917 |
|
O4 |
C3 |
H10 |
120.772 |
|
H5 |
C1 |
H6 |
108.408 |
|
H5 |
C1 |
H7 |
108.408 |
|
H6 |
C1 |
H7 |
107.101 |
|
H8 |
C2 |
H9 |
104.407 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.