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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

BLYP/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7011 1.8333 0.0000   1.6084 -1.1251 0.0000
C2 0.0000 0.7215 0.0000   0.6999 -0.1751 0.0000
C3 0.6945 -0.3957 0.0000   -0.2153 0.7698 0.0000
C4 0.0791 -1.7978 0.0000   -1.7249 0.5131 0.0000
H5 -1.0091 2.3232 0.9300   2.0088 -1.5428 0.9300
H6 -1.0091 2.3232 -0.9300   2.0088 -1.5428 -0.9300
H7 1.7913 -0.3478 0.0000   0.0973 1.8221 0.0000
H8 -1.0193 -1.7411 0.0000   -1.9364 -0.5662 0.0000
H9 0.4055 -2.3628 -0.8917   -2.1937 0.9668 -0.8917
H10 0.4055 -2.3628 0.8917   -2.1937 0.9668 0.8917
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.3144 2.6298 3.7140 1.0954 1.0954 3.3120 3.5886 4.4302 4.4302
C2 1.3144 1.3154 2.5206 2.1092 2.1092 2.0862 2.6652 3.2361 3.2361
C3 2.6298 1.3154 1.5313 3.3406 3.3406 1.0978 2.1788 2.1790 2.1790
C4 3.7140 2.5206 1.5313 4.3626 4.3626 2.2436 1.0999 1.1049 1.1049
H5 1.0954 2.1092 3.3406 4.3626 1.8601 3.9801 4.1694 5.2228 4.8950
H6 1.0954 2.1092 3.3406 4.3626 1.8601 3.9801 4.1694 4.8950 5.2228
H7 3.3120 2.0862 1.0978 2.2436 3.9801 3.9801 3.1370 2.6030 2.6030
H8 3.5886 2.6652 2.1788 1.0999 4.1694 4.1694 3.1370 1.7921 1.7921
H9 4.4302 3.2361 2.1790 1.1049 5.2228 4.8950 2.6030 1.7921 1.7834
H10 4.4302 3.2361 2.1790 1.1049 4.8950 5.2228 2.6030 1.7921 1.7834
Maximum atom distance is 5.2228Å 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 179.633 C2 C3 C4 124.437
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 121.888 C2 C1 H6 121.888
C2 C3 H7 119.371 C3 C4 H8 110.739
C3 C4 H9 110.458 C3 C4 H10 110.458
C4 C3 H7 116.192 H5 C1 H6 116.223
H8 C4 H9 108.743 H8 C4 H10 108.743
H9 C4 H10 107.617

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