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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

B2PLYP/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4439 0.4178 0.0000   1.3709 -0.6163 0.0000
C2 0.0000 0.9445 0.0000   0.6115 0.7199 0.0000
C3 -1.0054 -0.1928 0.0000   -0.8911 0.5039 0.0000
O4 -0.6965 -1.3915 0.0000   -1.4317 -0.6097 0.0000
H5 2.1595 1.2426 0.0000   2.4504 -0.4509 0.0000
H6 1.6185 -0.2029 0.8814   1.1022 -1.2024 0.8814
H7 1.6185 -0.2029 -0.8814   1.1022 -1.2024 -0.8814
H8 -0.1972 1.5718 0.8793   0.8672 1.3257 0.8793
H9 -0.1972 1.5718 -0.8793   0.8672 1.3257 -0.8793
H10 -2.0604 0.1344 0.0000   -1.4834 1.4362 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5369 2.5242 2.8026 1.0920 1.0921 1.0921 2.1905 2.1905 3.5157
C2 1.5369 1.5180 2.4377 2.1800 2.1709 2.1709 1.0980 1.0980 2.2140
C3 2.5242 1.5180 1.2378 3.4752 2.7679 2.7679 2.1308 2.1308 1.1046
O4 2.8026 2.4377 1.2378 3.8853 2.7475 2.7475 3.1311 3.1311 2.0465
H5 1.0920 2.1800 3.4752 3.8853 1.7774 1.7774 2.5369 2.5369 4.3630
H6 1.0921 2.1709 2.7679 2.7475 1.7774 1.7627 2.5390 3.0897 3.7980
H7 1.0921 2.1709 2.7679 2.7475 1.7774 1.7627 3.0897 2.5390 3.7980
H8 2.1905 1.0980 2.1308 3.1311 2.5369 2.5390 3.0897 1.7586 2.5121
H9 2.1905 1.0980 2.1308 3.1311 2.5369 3.0897 2.5390 1.7586 2.5121
H10 3.5157 2.2140 1.1046 2.0465 4.3630 3.7980 3.7980 2.5121 2.5121
Maximum atom distance is 4.3630Å 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 111.432 C2 C3 O4 124.076
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.381 C1 C2 H9 111.381
C2 C1 H5 110.904 C2 C1 H6 110.183
C2 C1 H7 110.183 C2 C3 H10 114.244
C3 C2 H8 108.004 C3 C2 H9 108.004
O4 C3 H10 121.679 H5 C1 H6 108.938
H5 C1 H7 108.938 H6 C1 H7 107.620
H8 C2 H9 106.420

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