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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

B97D3/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1504 -0.7450 0.0000   -0.6749 0.3495 0.0000
C2 0.0000 0.7205 0.0000   0.5617 -0.4513 0.0000
C3 1.2122 1.2891 0.0000   1.7642 0.1375 0.0000
O4 -1.2165 -1.3289 0.0000   -1.7980 -0.1159 0.0000
H5 0.8168 -1.3052 0.0000   -0.5058 1.4543 0.0000
H6 -0.9167 1.3062 0.0000   0.4440 -1.5327 0.0000
H7 1.3485 2.3662 0.0000   2.6892 -0.4310 0.0000
H8 2.1124 0.6767 0.0000   1.8506 1.2228 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C1 1.4732 2.4483 1.2156 1.1177 2.1897 3.4534 2.6723
C2 1.4732 1.3389 2.3833 2.1842 1.0878 2.1276 2.1129
C3 2.4483 1.3389 3.5711 2.6242 2.1289 1.0857 1.0888
O4 1.2156 2.3833 3.5711 2.0335 2.6522 4.4982 3.8864
H5 1.1177 2.1842 2.6242 2.0335 3.1344 3.7097 2.3678
H6 2.1897 1.0878 2.1289 2.6522 3.1344 2.5009 3.0938
H7 3.4534 2.1276 1.0857 4.4982 3.7097 2.5009 1.8542
H8 2.6723 2.1129 1.0888 3.8864 2.3678 3.0938 1.8542
Maximum atom distance is 4.4982Å 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 120.984 C2 C1 O4 124.567
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 116.717 C2 C1 H5 114.222
C2 C3 H7 122.340 C2 C3 H8 120.645
C3 C2 H6 122.298 O4 C1 H5 121.211
H7 C3 H8 117.015

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