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Geometry for CH2CCHCH3 (1,2-Butadiene) 1A' CS

1910171554
InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3 INChIKey=QNRMTGGDHLBXQZ-UHFFFAOYSA-N

HF/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6786 1.8103 0.0000   1.5934 -1.0948 0.0000
C2 0.0000 0.7096 0.0000   0.6887 -0.1710 0.0000
C3 0.6769 -0.3916 0.0000   -0.2170 0.7513 0.0000
C4 0.0712 -1.7720 0.0000   -1.7026 0.4961 0.0000
H5 -0.9707 2.2862 0.9200   1.9849 -1.4930 0.9200
H6 -0.9707 2.2862 -0.9200   1.9849 -1.4930 -0.9200
H7 1.7538 -0.3256 0.0000   0.1066 1.7806 0.0000
H8 -1.0109 -1.7232 0.0000   -1.9160 -0.5658 0.0000
H9 0.3907 -2.3304 -0.8758   -2.1676 0.9408 -0.8758
H10 0.3907 -2.3304 0.8758   -2.1676 0.9408 0.8758
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2931 2.5857 3.6599 1.0762 1.0762 3.2370 3.5491 4.3653 4.3653
C2 1.2931 1.2926 2.4826 2.0675 2.0675 2.0365 2.6344 3.1877 3.1877
C3 2.5857 1.2926 1.5074 3.2760 3.2760 1.0789 2.1498 2.1466 2.1466
C4 3.6599 2.4826 1.5074 4.2896 4.2896 2.2189 1.0831 1.0867 1.0867
H5 1.0762 2.0675 3.2760 4.2896 1.8400 3.8847 4.1138 5.1373 4.8134
H6 1.0762 2.0675 3.2760 4.2896 1.8400 3.8847 4.1138 4.8134 5.1373
H7 3.2370 2.0365 1.0789 2.2189 3.8847 3.8847 3.0979 2.5777 2.5777
H8 3.5491 2.6344 2.1498 1.0831 4.1138 4.1138 3.0979 1.7607 1.7607
H9 4.3653 3.1877 2.1466 1.0867 5.1373 4.8134 2.5777 1.7607 1.7515
H10 4.3653 3.1877 2.1466 1.0867 4.8134 5.1373 2.5777 1.7607 1.7515
Maximum atom distance is 5.1373Å between atoms H5 and H9.
picture of 1,2-Butadiene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 179.926 C2 C3 C4 124.727
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 121.256 C2 C1 H6 121.256
C2 C3 H7 118.068 C3 C4 H8 111.113
C3 C4 H9 110.633 C3 C4 H10 110.633
C4 C3 H7 117.205 H5 C1 H6 117.488
H8 C4 H9 108.478 H8 C4 H10 108.478
H9 C4 H10 107.390

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