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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

PBEPBE/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6806 1.8339 0.0000   1.6141 -1.1050 0.0000
C2 0.0000 0.7153 0.0000   0.6940 -0.1734 0.0000
C3 0.6775 -0.4061 0.0000   -0.2297 0.7557 0.0000
C4 0.0718 -1.7851 0.0000   -1.7145 0.5024 0.0000
H5 -0.9762 2.3221 0.9319   2.0161 -1.5101 0.9319
H6 -0.9762 2.3221 -0.9319   2.0161 -1.5101 -0.9319
H7 1.7717 -0.3433 0.0000   0.0965 1.8021 0.0000
H8 -1.0238 -1.7399 0.0000   -1.9362 -0.5714 0.0000
H9 0.3964 -2.3543 -0.8846   -2.1880 0.9554 -0.8846
H10 0.3964 -2.3543 0.8846   -2.1880 0.9554 0.8846
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.3093 2.6195 3.6964 1.0928 1.0928 3.2794 3.5902 4.4140 4.4140
C2 1.3093 1.3102 2.5015 2.0983 2.0983 2.0639 2.6601 3.2191 3.2191
C3 2.6195 1.3102 1.5062 3.3235 3.3235 1.0961 2.1618 2.1580 2.1580
C4 3.6964 2.5015 1.5062 4.3400 4.3400 2.2290 1.0965 1.1009 1.1009
H5 1.0928 2.0983 3.3235 4.3400 1.8638 3.9400 4.1678 5.2012 4.8739
H6 1.0928 2.0983 3.3235 4.3400 1.8638 3.9400 4.1678 4.8739 5.2012
H7 3.2794 2.0639 1.0961 2.2290 3.9400 3.9400 3.1250 2.5920 2.5920
H8 3.5902 2.6601 2.1618 1.0965 4.1678 4.1678 3.1250 1.7824 1.7824
H9 4.4140 3.2191 2.1580 1.1009 5.2012 4.8739 2.5920 1.7824 1.7692
H10 4.4140 3.2191 2.1580 1.1009 4.8739 5.2012 2.5920 1.7824 1.7692
Maximum atom distance is 5.2012Å 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 179.816 C2 C3 C4 125.151
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 121.482 C2 C1 H6 121.482
C2 C3 H7 117.853 C3 C4 H8 111.350
C3 C4 H9 110.783 C3 C4 H10 110.783
C4 C3 H7 116.996 H5 C1 H6 117.035
H8 C4 H9 108.419 H8 C4 H10 108.419
H9 C4 H10 106.939

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