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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

HSEh1PBE/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6901 1.8183 0.0000   1.5949 -1.1130 0.0000
C2 0.0000 0.7120 0.0000   0.6905 -0.1738 0.0000
C3 0.6881 -0.3966 0.0000   -0.2167 0.7641 0.0000
C4 0.0745 -1.7775 0.0000   -1.7056 0.5060 0.0000
H5 -0.9917 2.3016 0.9265   1.9900 -1.5234 0.9265
H6 -0.9917 2.3016 -0.9265   1.9900 -1.5234 -0.9265
H7 1.7771 -0.3427 0.0000   0.1013 1.8070 0.0000
H8 -1.0170 -1.7164 0.0000   -1.9127 -0.5674 0.0000
H9 0.3944 -2.3405 -0.8859   -2.1735 0.9536 -0.8859
H10 0.3944 -2.3405 0.8859   -2.1735 0.9536 0.8859
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.3039 2.6087 3.6762 1.0876 1.0876 3.2798 3.5498 4.3883 4.3883
C2 1.3039 1.3048 2.4906 2.0901 2.0901 2.0665 2.6328 3.2028 3.2028
C3 2.6087 1.3048 1.5111 3.3106 3.3106 1.0903 2.1563 2.1564 2.1564
C4 3.6762 2.4906 1.5111 4.3167 4.3167 2.2266 1.0932 1.0973 1.0973
H5 1.0876 2.0901 3.3106 4.3167 1.8529 3.9391 4.1235 5.1725 4.8448
H6 1.0876 2.0901 3.3106 4.3167 1.8529 3.9391 4.1235 4.8448 5.1725
H7 3.2798 2.0665 1.0903 2.2266 3.9391 3.9391 3.1136 2.5861 2.5861
H8 3.5498 2.6328 2.1563 1.0932 4.1235 4.1235 3.1136 1.7794 1.7794
H9 4.3883 3.2028 2.1564 1.0973 5.1725 4.8448 2.5861 1.7794 1.7718
H10 4.3883 3.2028 2.1564 1.0973 4.8448 5.1725 2.5861 1.7794 1.7718
Maximum atom distance is 5.1725Å 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 179.871 C2 C3 C4 124.213
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 121.586 C2 C1 H6 121.586
C2 C3 H7 118.995 C3 C4 H8 110.756
C3 C4 H9 110.518 C3 C4 H10 110.518
C4 C3 H7 116.792 H5 C1 H6 116.827
H8 C4 H9 108.646 H8 C4 H10 108.646
H9 C4 H10 107.670

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