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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/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4460 |
0.4264 |
0.0000 |
|
-1.3802 |
0.6063 |
0.0000 |
| C2 |
0.0000 |
0.9283 |
0.0000 |
|
-0.5985 |
-0.7096 |
0.0000 |
| C3 |
-1.0033 |
-0.1956 |
0.0000 |
|
0.8931 |
-0.4973 |
0.0000 |
| O4 |
-0.7038 |
-1.3866 |
0.0000 |
|
1.4320 |
0.6061 |
0.0000 |
| H5 |
2.1537 |
1.2600 |
0.0000 |
|
-2.4587 |
0.4255 |
0.0000 |
| H6 |
1.6433 |
-0.1900 |
0.8798 |
|
-1.1336 |
1.2047 |
0.8798 |
| H7 |
1.6433 |
-0.1900 |
-0.8798 |
|
-1.1336 |
1.2047 |
-0.8798 |
| H8 |
-0.2030 |
1.5648 |
0.8736 |
|
-0.8537 |
-1.3270 |
0.8736 |
| H9 |
-0.2030 |
1.5648 |
-0.8736 |
|
-0.8537 |
-1.3270 |
-0.8736 |
| H10 |
-2.0594 |
0.1285 |
0.0000 |
|
1.4913 |
-1.4260 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5306 |
2.5271 |
2.8122 |
1.0935 |
1.0922 |
1.0922 |
2.1859 |
2.1859 |
3.5180 |
| C2 |
1.5306 |
|
1.5066 |
2.4195 |
2.1791 |
2.1737 |
2.1737 |
1.0998 |
1.0998 |
2.2092 |
| C3 |
2.5271 |
1.5066 |
|
1.2280 |
3.4765 |
2.7890 |
2.7890 |
2.1220 |
2.1220 |
1.1047 |
| O4 |
2.8122 |
2.4195 |
1.2280 |
| 3.8949 |
2.7775 |
2.7775 |
3.1184 |
3.1184 |
2.0329 |
| H5 |
1.0935 |
2.1791 |
3.4765 |
3.8949 |
| 1.7711 |
1.7711 |
2.5319 |
2.5319 |
4.3624 |
| H6 |
1.0922 |
2.1737 |
2.7890 |
2.7775 |
1.7711 |
| 1.7595 |
2.5472 |
3.0923 |
3.8190 |
| H7 |
1.0922 |
2.1737 |
2.7890 |
2.7775 |
1.7711 |
1.7595 |
| 3.0923 |
2.5472 |
3.8190 |
| H8 |
2.1859 |
1.0998 |
2.1220 |
3.1184 |
2.5319 |
2.5472 |
3.0923 |
| 1.7471 |
2.5044 |
| H9 |
2.1859 |
1.0998 |
2.1220 |
3.1184 |
2.5319 |
3.0923 |
2.5472 |
1.7471 |
| 2.5044 |
| H10 |
3.5180 |
2.2092 |
1.1047 |
2.0329 |
4.3624 |
3.8190 |
3.8190 |
2.5044 |
2.5044 |
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Maximum atom distance is 4.3624Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.615 |
|
C2 |
C3 |
O4 |
124.128 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.358 |
|
C1 |
C2 |
H9 |
111.358 |
|
C2 |
C1 |
H5 |
111.193 |
|
C2 |
C1 |
H6 |
110.836 |
|
C2 |
C1 |
H7 |
110.836 |
|
C2 |
C3 |
H10 |
114.692 |
|
C3 |
C2 |
H8 |
107.988 |
|
C3 |
C2 |
H9 |
107.988 |
|
O4 |
C3 |
H10 |
121.180 |
|
H5 |
C1 |
H6 |
108.257 |
|
H5 |
C1 |
H7 |
108.257 |
|
H6 |
C1 |
H7 |
107.323 |
|
H8 |
C2 |
H9 |
105.181 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.