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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/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4513 0.4603 0.0000   1.4058 -0.5846 0.0000
C2 0.0000 0.9102 0.0000   0.5872 0.6954 0.0000
C3 -0.9969 -0.2184 0.0000   -0.9026 0.4763 0.0000
O4 -0.7073 -1.3911 0.0000   -1.4378 -0.6065 0.0000
H5 2.1322 1.3242 0.0000   2.4835 -0.3638 0.0000
H6 1.6723 -0.1550 0.8848   1.1777 -1.1973 0.8848
H7 1.6723 -0.1550 -0.8848   1.1777 -1.1973 -0.8848
H8 -0.2366 1.5473 0.8740   0.8175 1.3349 0.8740
H9 -0.2366 1.5473 -0.8740   0.8175 1.3349 -0.8740
H10 -2.0717 0.1071 0.0000   -1.5138 1.4184 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5194 2.5406 2.8438 1.1000 1.1001 1.1001 2.1897 2.1897 3.5407
C2 1.5194 1.5059 2.4075 2.1721 2.1712 2.1712 1.1072 1.1072 2.2219
C3 2.5406 1.5059 1.2079 3.4888 2.8127 2.8127 2.1118 2.1118 1.1230
O4 2.8438 2.4075 1.2079 3.9288 2.8237 2.8237 3.1015 3.1015 2.0264
H5 1.1000 2.1721 3.4888 3.9288 1.7839 1.7839 2.5348 2.5348 4.3766
H6 1.1001 2.1712 2.8127 2.8237 1.7839 1.7695 2.5577 3.1040 3.8560
H7 1.1001 2.1712 2.8127 2.8237 1.7839 1.7695 3.1040 2.5577 3.8560
H8 2.1897 1.1072 2.1118 3.1015 2.5348 2.5577 3.1040 1.7481 2.4911
H9 2.1897 1.1072 2.1118 3.1015 2.5348 3.1040 2.5577 1.7481 2.4911
H10 3.5407 2.2219 1.1230 2.0264 4.3766 3.8560 3.8560 2.4911 2.4911
Maximum atom distance is 4.3766Å 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 114.231 C2 C3 O4 124.672
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.994 C1 C2 H9 111.994
C2 C1 H5 111.023 C2 C1 H6 110.945
C2 C1 H7 110.945 C2 C3 H10 114.601
C3 C2 H8 106.846 C3 C2 H9 106.846
O4 C3 H10 120.727 H5 C1 H6 108.355
H5 C1 H7 108.355 H6 C1 H7 107.077
H8 C2 H9 104.263

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