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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
Maximum atom distance is 4.3624Å between atoms H5 and H10.
picture of Propanal
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

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.