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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

wB97X-D/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1500 -0.7481 0.0000   -0.5046 -0.5723 0.0000
C2 0.0000 0.7208 0.0000   0.5737 0.4364 0.0000
C3 1.2049 1.2834 0.0000   0.2919 1.7360 0.0000
O4 -1.2084 -1.3202 0.0000   -0.3191 -1.7611 0.0000
H5 0.8091 -1.3116 0.0000   -1.5338 -0.1501 0.0000
H6 -0.9157 1.3033 0.0000   1.5917 0.0603 0.0000
H7 1.3392 2.3588 0.0000   1.0665 2.4940 0.0000
H8 2.1054 0.6744 0.0000   -0.7379 2.0840 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C1 1.4765 2.4419 1.2031 1.1124 2.1897 3.4454 2.6665
C2 1.4765 1.3298 2.3719 2.1875 1.0853 2.1158 2.1059
C3 2.4419 1.3298 3.5501 2.6250 2.1208 1.0837 1.0870
O4 1.2031 2.3719 3.5501 2.0176 2.6398 4.4750 3.8678
H5 1.1124 2.1875 2.6250 2.0176 3.1326 3.7085 2.3716
H6 2.1897 1.0853 2.1208 2.6398 3.1326 2.4897 3.0859
H7 3.4454 2.1158 1.0837 4.4750 3.7085 2.4897 1.8504
H8 2.6665 2.1059 1.0870 3.8678 2.3716 3.0859 1.8504
Maximum atom distance is 4.4750Å 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 120.860 C2 C1 O4 124.222
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 116.633 C2 C1 H5 114.605
C2 C3 H7 122.147 C2 C3 H8 120.901
C3 C2 H6 122.507 O4 C1 H5 121.174
H7 C3 H8 116.952

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