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Geometry for (Acrolein) 1A' CS trans

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

MP2=FULL/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1499 -0.7469 0.0000   -0.6749 0.3533 0.0000
C2 0.0000 0.7213 0.0000   0.5607 -0.4538 0.0000
C3 1.2177 1.2847 0.0000   1.7647 0.1384 0.0000
O4 -1.2211 -1.3227 0.0000   -1.7963 -0.1172 0.0000
H5 0.8047 -1.3154 0.0000   -0.5163 1.4530 0.0000
H6 -0.9138 1.3092 0.0000   0.4429 -1.5339 0.0000
H7 1.3549 2.3599 0.0000   2.6869 -0.4313 0.0000
H8 2.1158 0.6728 0.0000   1.8540 1.2214 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C1 1.4759 2.4491 1.2162 1.1111 2.1935 3.4521 2.6737
C2 1.4759 1.3417 2.3810 2.1899 1.0866 2.1262 2.1163
C3 2.4491 1.3417 3.5702 2.6327 2.1317 1.0839 1.0867
O4 1.2162 2.3810 3.5702 2.0258 2.6498 4.4942 3.8880
H5 1.1111 2.1899 2.6327 2.0258 3.1372 3.7163 2.3815
H6 2.1935 1.0866 2.1317 2.6498 3.1372 2.5003 3.0957
H7 3.4521 2.1262 1.0839 4.4942 3.7163 2.5003 1.8507
H8 2.6737 2.1163 1.0867 3.8880 2.3815 3.0957 1.8507
Maximum atom distance is 4.4942Å 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 120.657 C2 C1 O4 124.087
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 116.926 C2 C1 H5 114.946
C2 C3 H7 122.100 C2 C3 H8 120.901
C3 C2 H6 122.418 O4 C1 H5 120.967
H7 C3 H8 116.998

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