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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

B3PW91/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4417 0.4237 0.0000   1.3730 -0.6107 0.0000
C2 0.0000 0.9370 0.0000   0.6068 0.7140 0.0000
C3 -0.9997 -0.1968 0.0000   -0.8892 0.4975 0.0000
O4 -0.6980 -1.3893 0.0000   -1.4315 -0.6066 0.0000
H5 2.1547 1.2543 0.0000   2.4542 -0.4395 0.0000
H6 1.6225 -0.1979 0.8829   1.1082 -1.2014 0.8829
H7 1.6225 -0.1979 -0.8829   1.1082 -1.2014 -0.8829
H8 -0.2049 1.5674 0.8798   0.8589 1.3271 0.8798
H9 -0.2049 1.5674 -0.8798   0.8589 1.3271 -0.8798
H10 -2.0575 0.1364 0.0000   -1.4795 1.4363 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5304 2.5191 2.8046 1.0946 1.0948 1.0948 2.1894 2.1894 3.5110
C2 1.5304 1.5116 2.4288 2.1779 2.1679 2.1679 1.1016 1.1016 2.2078
C3 2.5191 1.5116 1.2301 3.4722 2.7669 2.7669 2.1256 2.1256 1.1090
O4 2.8046 2.4288 1.2301 3.8893 2.7538 2.7538 3.1240 3.1240 2.0435
H5 1.0946 2.1779 3.4722 3.8893 1.7809 1.7809 2.5376 2.5376 4.3580
H6 1.0948 2.1679 2.7669 2.7538 1.7809 1.7657 2.5408 3.0923 3.7991
H7 1.0948 2.1679 2.7669 2.7538 1.7809 1.7657 3.0923 2.5408 3.7991
H8 2.1894 1.1016 2.1256 3.1240 2.5376 2.5408 3.0923 1.7596 2.5008
H9 2.1894 1.1016 2.1256 3.1240 2.5376 3.0923 2.5408 1.7596 2.5008
H10 3.5110 2.2078 1.1090 2.0435 4.3580 3.7991 3.7991 2.5008 2.5008
Maximum atom distance is 4.3580Å 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 111.808 C2 C3 O4 124.397
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.540 C1 C2 H9 111.540
C2 C1 H5 111.044 C2 C1 H6 110.241
C2 C1 H7 110.241 C2 C3 H10 113.919
C3 C2 H8 107.832 C3 C2 H9 107.832
O4 C3 H10 121.684 H5 C1 H6 108.864
H5 C1 H7 108.864 H6 C1 H7 107.501
H8 C2 H9 106.010

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