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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

QCISD/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6862 1.8404 0.0000   1.9532 -0.2073 0.0000
C2 0.0000 0.7155 0.0000   0.6930 0.1778 0.0000
C3 0.6866 -0.4090 0.0000   -0.5668 0.5634 0.0000
C4 0.0720 -1.7896 0.0000   -1.7513 -0.3750 0.0000
H5 -0.9846 2.3269 0.9282   2.4986 -0.3754 0.9282
H6 -0.9846 2.3269 -0.9282   2.4986 -0.3754 -0.9282
H7 1.7782 -0.3559 0.0000   -0.7867 1.6339 0.0000
H8 -1.0217 -1.7293 0.0000   -1.4211 -1.4194 0.0000
H9 0.3892 -2.3561 -0.8856   -2.3789 -0.2085 -0.8856
H10 0.3892 -2.3561 0.8856   -2.3789 -0.2085 0.8856
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.3177 2.6352 3.7083 1.0896 1.0896 3.3011 3.5854 4.4217 4.4217
C2 1.3177 1.3175 2.5060 2.1042 2.1042 2.0760 2.6496 3.2203 3.2203
C3 2.6352 1.3175 1.5111 3.3376 3.3376 1.0929 2.1590 2.1596 2.1596
C4 3.7083 2.5060 1.5111 4.3501 4.3501 2.2285 1.0954 1.0982 1.0982
H5 1.0896 2.1042 3.3376 4.3501 1.8563 3.9613 4.1612 5.2065 4.8806
H6 1.0896 2.1042 3.3376 4.3501 1.8563 3.9613 4.1612 4.8806 5.2065
H7 3.3011 2.0760 1.0929 2.2285 3.9613 3.9613 3.1186 2.5912 2.5912
H8 3.5854 2.6496 2.1590 1.0954 4.1612 4.1612 3.1186 1.7799 1.7799
H9 4.4217 3.2203 2.1596 1.0982 5.2065 4.8806 2.5912 1.7799 1.7713
H10 4.4217 3.2203 2.1596 1.0982 4.8806 5.2065 2.5912 1.7799 1.7713
Maximum atom distance is 5.2065Å 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 179.977 C2 C3 C4 124.597
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 121.588 C2 C1 H6 121.588
C2 C3 H7 118.624 C3 C4 H8 110.842
C3 C4 H9 110.724 C3 C4 H10 110.724
C4 C3 H7 116.779 H5 C1 H6 116.824
H8 C4 H9 108.470 H8 C4 H10 108.470
H9 C4 H10 107.504

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