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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
B3LYP/CEP-121G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4701 |
0.4690 |
0.0000 |
|
1.4256 |
-0.5907 |
0.0000 |
| C2 |
0.0000 |
0.9209 |
0.0000 |
|
0.5944 |
0.7034 |
0.0000 |
| C3 |
-1.0077 |
-0.2224 |
0.0000 |
|
-0.9132 |
0.4805 |
0.0000 |
| O4 |
-0.7197 |
-1.4074 |
0.0000 |
|
-1.4581 |
-0.6105 |
0.0000 |
| H5 |
2.1408 |
1.3368 |
0.0000 |
|
2.4980 |
-0.3607 |
0.0000 |
| H6 |
1.6928 |
-0.1411 |
0.8829 |
|
1.2019 |
-1.2003 |
0.8829 |
| H7 |
1.6928 |
-0.1411 |
-0.8829 |
|
1.2019 |
-1.2003 |
-0.8829 |
| H8 |
-0.2325 |
1.5525 |
0.8740 |
|
0.8244 |
1.3359 |
0.8740 |
| H9 |
-0.2325 |
1.5525 |
-0.8740 |
|
0.8244 |
1.3359 |
-0.8740 |
| H10 |
-2.0787 |
0.0947 |
0.0000 |
|
-1.5266 |
1.4140 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5380 |
2.5725 |
2.8838 |
1.0968 |
1.0960 |
1.0960 |
2.1993 |
2.1993 |
3.5685 |
| C2 |
1.5380 |
|
1.5240 |
2.4370 |
2.1808 |
2.1846 |
2.1846 |
1.1031 |
1.1031 |
2.2369 |
| C3 |
2.5725 |
1.5240 |
|
1.2195 |
3.5134 |
2.8422 |
2.8422 |
2.1249 |
2.1249 |
1.1170 |
| O4 |
2.8838 |
2.4370 |
1.2195 |
| 3.9640 |
2.8641 |
2.8641 |
3.1244 |
3.1244 |
2.0256 |
| H5 |
1.0968 |
2.1808 |
3.5134 |
3.9640 |
| 1.7789 |
1.7789 |
2.5383 |
2.5383 |
4.3985 |
| H6 |
1.0960 |
2.1846 |
2.8422 |
2.8641 |
1.7789 |
| 1.7657 |
2.5642 |
3.1083 |
3.8806 |
| H7 |
1.0960 |
2.1846 |
2.8422 |
2.8641 |
1.7789 |
1.7657 |
| 3.1083 |
2.5642 |
3.8806 |
| H8 |
2.1993 |
1.1031 |
2.1249 |
3.1244 |
2.5383 |
2.5642 |
3.1083 |
| 1.7479 |
2.5095 |
| H9 |
2.1993 |
1.1031 |
2.1249 |
3.1244 |
2.5383 |
3.1083 |
2.5642 |
1.7479 |
| 2.5095 |
| H10 |
3.5685 |
2.2369 |
1.1170 |
2.0256 |
4.3985 |
3.8806 |
3.8806 |
2.5095 |
2.5095 |
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Maximum atom distance is 4.3985Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
114.305 |
|
C2 |
C3 |
O4 |
124.948 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.699 |
|
C1 |
C2 |
H9 |
111.699 |
|
C2 |
C1 |
H5 |
110.611 |
|
C2 |
C1 |
H6 |
110.959 |
|
C2 |
C1 |
H7 |
110.959 |
|
C2 |
C3 |
H10 |
114.899 |
|
C3 |
C2 |
H8 |
106.869 |
|
C3 |
C2 |
H9 |
106.869 |
|
O4 |
C3 |
H10 |
120.152 |
|
H5 |
C1 |
H6 |
108.435 |
|
H5 |
C1 |
H7 |
108.435 |
|
H6 |
C1 |
H7 |
107.325 |
|
H8 |
C2 |
H9 |
104.799 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.