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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/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4513 |
0.4609 |
0.0000 |
|
1.4074 |
-0.5811 |
0.0000 |
| C2 |
0.0000 |
0.9074 |
0.0000 |
|
0.5839 |
0.6945 |
0.0000 |
| C3 |
-0.9939 |
-0.2200 |
0.0000 |
|
-0.9024 |
0.4712 |
0.0000 |
| O4 |
-0.7099 |
-1.3852 |
0.0000 |
|
-1.4348 |
-0.6035 |
0.0000 |
| H5 |
2.1189 |
1.3218 |
0.0000 |
|
2.4725 |
-0.3518 |
0.0000 |
| H6 |
1.6710 |
-0.1457 |
0.8776 |
|
1.1853 |
-1.1868 |
0.8776 |
| H7 |
1.6710 |
-0.1457 |
-0.8776 |
|
1.1853 |
-1.1868 |
-0.8776 |
| H8 |
-0.2337 |
1.5335 |
0.8685 |
|
0.8080 |
1.3242 |
0.8685 |
| H9 |
-0.2337 |
1.5335 |
-0.8685 |
|
0.8080 |
1.3242 |
-0.8685 |
| H10 |
-2.0584 |
0.0951 |
0.0000 |
|
-1.5144 |
1.3974 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5184 |
2.5382 |
2.8423 |
1.0894 |
1.0893 |
1.0893 |
2.1780 |
2.1780 |
3.5287 |
| C2 |
1.5184 |
|
1.5030 |
2.4000 |
2.1591 |
2.1613 |
2.1613 |
1.0959 |
1.0959 |
2.2129 |
| C3 |
2.5382 |
1.5030 |
|
1.1994 |
3.4738 |
2.8067 |
2.8067 |
2.0993 |
2.0993 |
1.1101 |
| O4 |
2.8423 |
2.4000 |
1.1994 |
| 3.9154 |
2.8240 |
2.8240 |
3.0822 |
3.0822 |
2.0025 |
| H5 |
1.0894 |
2.1591 |
3.4738 |
3.9154 |
| 1.7676 |
1.7676 |
2.5167 |
2.5167 |
4.3537 |
| H6 |
1.0893 |
2.1613 |
2.8067 |
2.8240 |
1.7676 |
| 1.7553 |
2.5392 |
3.0816 |
3.8388 |
| H7 |
1.0893 |
2.1613 |
2.8067 |
2.8240 |
1.7676 |
1.7553 |
| 3.0816 |
2.5392 |
3.8388 |
| H8 |
2.1780 |
1.0959 |
2.0993 |
3.0822 |
2.5167 |
2.5392 |
3.0816 |
| 1.7370 |
2.4806 |
| H9 |
2.1780 |
1.0959 |
2.0993 |
3.0822 |
2.5167 |
3.0816 |
2.5392 |
1.7370 |
| 2.4806 |
| H10 |
3.5287 |
2.2129 |
1.1101 |
2.0025 |
4.3537 |
3.8388 |
3.8388 |
2.4806 |
2.4806 |
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Maximum atom distance is 4.3537Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
114.301 |
|
C2 |
C3 |
O4 |
124.899 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.827 |
|
C1 |
C2 |
H9 |
111.827 |
|
C2 |
C1 |
H5 |
110.695 |
|
C2 |
C1 |
H6 |
110.887 |
|
C2 |
C1 |
H7 |
110.887 |
|
C2 |
C3 |
H10 |
114.913 |
|
C3 |
C2 |
H8 |
106.713 |
|
C3 |
C2 |
H9 |
106.713 |
|
O4 |
C3 |
H10 |
120.188 |
|
H5 |
C1 |
H6 |
108.448 |
|
H5 |
C1 |
H7 |
108.448 |
|
H6 |
C1 |
H7 |
107.362 |
|
H8 |
C2 |
H9 |
104.842 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.