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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

B3LYP/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6847 1.8303 0.0000   1.9420 -0.2173 0.0000
C2 0.0000 0.7158 0.0000   0.6942 0.1747 0.0000
C3 0.6811 -0.4019 0.0000   -0.5560 0.5624 0.0000
C4 0.0739 -1.7853 0.0000   -1.7493 -0.3641 0.0000
H5 -0.9832 2.3178 0.9268   2.4876 -0.3878 0.9268
H6 -0.9832 2.3178 -0.9268   2.4876 -0.3878 -0.9268
H7 1.7714 -0.3453 0.0000   -0.7673 1.6335 0.0000
H8 -1.0186 -1.7387 0.0000   -1.4375 -1.4122 0.0000
H9 0.3959 -2.3526 -0.8828   -2.3780 -0.1903 -0.8828
H10 0.3959 -2.3526 0.8828   -2.3780 -0.1903 0.8828
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.3080 2.6169 3.6943 1.0889 1.0889 3.2811 3.5845 4.4094 4.4094
C2 1.3080 1.3089 2.5022 2.0957 2.0957 2.0649 2.6575 3.2173 3.2173
C3 2.6169 1.3089 1.5108 3.3205 3.3205 1.0917 2.1625 2.1601 2.1601
C4 3.6943 2.5022 1.5108 4.3372 4.3372 2.2260 1.0935 1.0977 1.0977
H5 1.0889 2.0957 3.3205 4.3372 1.8535 3.9420 4.1611 5.1950 4.8699
H6 1.0889 2.0957 3.3205 4.3372 1.8535 3.9420 4.1611 4.8699 5.1950
H7 3.2811 2.0649 1.0917 2.2260 3.9420 3.9420 3.1186 2.5885 2.5885
H8 3.5845 2.6575 2.1625 1.0935 4.1611 4.1611 3.1186 1.7768 1.7768
H9 4.4094 3.2173 2.1601 1.0977 5.1950 4.8699 2.5885 1.7768 1.7656
H10 4.4094 3.2173 2.1601 1.0977 4.8699 5.1950 2.5885 1.7768 1.7656
Maximum atom distance is 5.1950Å 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 179.793 C2 C3 C4 124.941
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 121.667 C2 C1 H6 121.667
C2 C3 H7 118.390 C3 C4 H8 111.258
C3 C4 H9 110.812 C3 C4 H10 110.812
C4 C3 H7 116.669 H5 C1 H6 116.667
H8 C4 H9 108.369 H8 C4 H10 108.369
H9 C4 H10 107.077

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