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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

B3PW91/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1472 -0.7389 0.0000   -0.6681 0.3483 0.0000
C2 0.0000 0.7277 0.0000   0.5671 -0.4560 0.0000
C3 1.2130 1.2863 0.0000   1.7625 0.1391 0.0000
O4 -1.2227 -1.3413 0.0000   -1.8115 -0.1122 0.0000
H5 0.8294 -1.2677 0.0000   -0.4682 1.4408 0.0000
H6 -0.9132 1.3147 0.0000   0.4522 -1.5355 0.0000
H7 1.3589 2.3615 0.0000   2.6918 -0.4210 0.0000
H8 2.1119 0.6715 0.0000   1.8468 1.2249 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C1 1.4740 2.4396 1.2327 1.1106 2.1918 3.4468 2.6632
C2 1.4740 1.3354 2.4033 2.1609 1.0856 2.1250 2.1126
C3 2.4396 1.3354 3.5828 2.5827 2.1263 1.0850 1.0890
O4 1.2327 2.4033 3.5828 2.0534 2.6740 4.5139 3.8950
H5 1.1106 2.1609 2.5827 2.0534 3.1153 3.6676 2.3250
H6 2.1918 1.0856 2.1263 2.6740 3.1153 2.5016 3.0927
H7 3.4468 2.1250 1.0850 4.5139 3.6676 2.5016 1.8501
H8 2.6632 2.1126 1.0890 3.8950 2.3250 3.0927 1.8501
Maximum atom distance is 4.5139Å 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 120.458 C2 C1 O4 124.987
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 117.001 C2 C1 H5 112.704
C2 C3 H7 122.452 C2 C3 H8 120.906
C3 C2 H6 122.541 O4 C1 H5 122.309
H7 C3 H8 116.642

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