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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
wB97X-D/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4546 |
0.4493 |
0.0000 |
|
-1.4002 |
0.5976 |
0.0000 |
| C2 |
0.0000 |
0.9108 |
0.0000 |
|
-0.5888 |
-0.6949 |
0.0000 |
| C3 |
-1.0044 |
-0.2108 |
0.0000 |
|
0.9026 |
-0.4885 |
0.0000 |
| O4 |
-0.7099 |
-1.3836 |
0.0000 |
|
1.4360 |
0.5967 |
0.0000 |
| H5 |
2.1365 |
1.3052 |
0.0000 |
|
-2.4737 |
0.3854 |
0.0000 |
| H6 |
1.6751 |
-0.1595 |
0.8799 |
|
-1.1749 |
1.2046 |
0.8799 |
| H7 |
1.6751 |
-0.1595 |
-0.8799 |
|
-1.1749 |
1.2046 |
-0.8799 |
| H8 |
-0.2182 |
1.5490 |
0.8690 |
|
-0.8349 |
-1.3228 |
0.8690 |
| H9 |
-0.2182 |
1.5490 |
-0.8690 |
|
-0.8349 |
-1.3228 |
-0.8690 |
| H10 |
-2.0723 |
0.0886 |
0.0000 |
|
1.5238 |
-1.4073 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5260 |
2.5461 |
2.8363 |
1.0943 |
1.0925 |
1.0925 |
2.1824 |
2.1824 |
3.5453 |
| C2 |
1.5260 |
|
1.5056 |
2.4017 |
2.1725 |
2.1739 |
2.1739 |
1.1000 |
1.1000 |
2.2295 |
| C3 |
2.5461 |
1.5056 |
|
1.2092 |
3.4876 |
2.8208 |
2.8208 |
2.1143 |
2.1143 |
1.1091 |
| O4 |
2.8363 |
2.4017 |
1.2092 |
| 3.9155 |
2.8215 |
2.8215 |
3.0979 |
3.0979 |
2.0059 |
| H5 |
1.0943 |
2.1725 |
3.4876 |
3.9155 |
| 1.7699 |
1.7699 |
2.5217 |
2.5217 |
4.3811 |
| H6 |
1.0925 |
2.1739 |
2.8208 |
2.8215 |
1.7699 |
| 1.7599 |
2.5502 |
3.0923 |
3.8573 |
| H7 |
1.0925 |
2.1739 |
2.8208 |
2.8215 |
1.7699 |
1.7599 |
| 3.0923 |
2.5502 |
3.8573 |
| H8 |
2.1824 |
1.1000 |
2.1143 |
3.0979 |
2.5217 |
2.5502 |
3.0923 |
| 1.7381 |
2.5151 |
| H9 |
2.1824 |
1.1000 |
2.1143 |
3.0979 |
2.5217 |
3.0923 |
2.5502 |
1.7381 |
| 2.5151 |
| H10 |
3.5453 |
2.2295 |
1.1091 |
2.0059 |
4.3811 |
3.8573 |
3.8573 |
2.5151 |
2.5151 |
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Maximum atom distance is 4.3811Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
114.243 |
|
C2 |
C3 |
O4 |
124.055 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.377 |
|
C1 |
C2 |
H9 |
111.377 |
|
C2 |
C1 |
H5 |
110.941 |
|
C2 |
C1 |
H6 |
111.157 |
|
C2 |
C1 |
H7 |
111.157 |
|
C2 |
C3 |
H10 |
116.185 |
|
C3 |
C2 |
H8 |
107.449 |
|
C3 |
C2 |
H9 |
107.449 |
|
O4 |
C3 |
H10 |
119.760 |
|
H5 |
C1 |
H6 |
108.064 |
|
H5 |
C1 |
H7 |
108.064 |
|
H6 |
C1 |
H7 |
107.302 |
|
H8 |
C2 |
H9 |
104.370 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.