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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

B3PW91/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6763 1.8322 0.0000   1.6084 -1.1079 0.0000
C2 0.0000 0.7136 0.0000   0.6915 -0.1763 0.0000
C3 0.6773 -0.4061 0.0000   -0.2262 0.7567 0.0000
C4 0.0686 -1.7826 0.0000   -1.7104 0.5068 0.0000
H5 -0.9700 2.3186 0.9280   2.0072 -1.5126 0.9280
H6 -0.9700 2.3186 -0.9280   2.0072 -1.5126 -0.9280
H7 1.7669 -0.3465 0.0000   0.1007 1.7978 0.0000
H8 -1.0225 -1.7336 0.0000   -1.9324 -0.5627 0.0000
H9 0.3890 -2.3499 -0.8819   -2.1810 0.9573 -0.8819
H10 0.3890 -2.3499 0.8819   -2.1810 0.9573 0.8819
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.3072 2.6158 3.6908 1.0881 1.0881 3.2736 3.5825 4.4048 4.4048
C2 1.3072 1.3086 2.4971 2.0924 2.0924 2.0605 2.6522 3.2115 3.2115
C3 2.6158 1.3086 1.5051 3.3165 3.3165 1.0912 2.1568 2.1538 2.1538
C4 3.6908 2.4971 1.5051 4.3313 4.3313 2.2241 1.0923 1.0964 1.0964
H5 1.0881 2.0924 3.3165 4.3313 1.8559 3.9312 4.1574 5.1882 4.8625
H6 1.0881 2.0924 3.3165 4.3313 1.8559 3.9312 4.1574 4.8625 5.1882
H7 3.2736 2.0605 1.0912 2.2241 3.9312 3.9312 3.1153 2.5865 2.5865
H8 3.5825 2.6522 2.1568 1.0923 4.1574 4.1574 3.1153 1.7748 1.7748
H9 4.4048 3.2115 2.1538 1.0964 5.1882 4.8625 2.5865 1.7748 1.7637
H10 4.4048 3.2115 2.1538 1.0964 4.8625 5.1882 2.5865 1.7748 1.7637
Maximum atom distance is 5.1882Å 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 179.987 C2 C3 C4 124.973
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 121.479 C2 C1 H6 121.479
C2 C3 H7 118.038 C3 C4 H8 111.281
C3 C4 H9 110.793 C3 C4 H10 110.793
C4 C3 H7 116.989 H5 C1 H6 117.042
H8 C4 H9 108.369 H8 C4 H10 108.369
H9 C4 H10 107.092

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