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Geometry for CH2CHCHO (Acrolein) 1A' CS trans

1910171554
InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2 INChIKey=HGINCPLSRVDWNT-UHFFFAOYSA-N

B3LYP/daug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1482 -0.7489 0.0000   -0.6767 0.3532 0.0000
C2 0.0000 0.7193 0.0000   0.5609 -0.4503 0.0000
C3 1.2129 1.2924 0.0000   1.7671 0.1367 0.0000
O4 -1.2175 -1.3276 0.0000   -1.7975 -0.1182 0.0000
H5 0.8108 -1.3201 0.0000   -0.5218 1.4587 0.0000
H6 -0.9212 1.3042 0.0000   0.4403 -1.5348 0.0000
H7 1.3423 2.3737 0.0000   2.6913 -0.4394 0.0000
H8 2.1205 0.6862 0.0000   1.8627 1.2239 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C1 1.4756 2.4534 1.2159 1.1163 2.1938 3.4601 2.6846
C2 1.4756 1.3415 2.3816 2.1947 1.0912 2.1305 2.1208
C3 2.4534 1.3415 3.5737 2.6433 2.1341 1.0890 1.0915
O4 1.2159 2.3816 3.5737 2.0284 2.6485 4.5003 3.8985
H5 1.1163 2.1947 2.6433 2.0284 3.1444 3.7319 2.3960
H6 2.1938 1.0912 2.1341 2.6485 3.1444 2.5034 3.1039
H7 3.4601 2.1305 1.0890 4.5003 3.7319 2.5034 1.8583
H8 2.6846 2.1208 1.0915 3.8985 2.3960 3.1039 1.8583
Maximum atom distance is 4.5003Å between atoms O4 and H7.
picture of Acrolein
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 121.058 C2 C1 O4 124.191
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 116.651 C2 C1 H5 115.015
C2 C3 H7 122.118 C2 C3 H8 120.972
C3 C2 H6 122.291 O4 C1 H5 120.794
H7 C3 H8 116.910

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