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Geometry for (1,2-Butadiene, 3-methyl-) 1A1 C2V

1910171554
InChI=1S/C5H8/c1-4-5(2)3/h1H2,2-3H3 INChIKey=PAKGDPSCXSUALC-UHFFFAOYSA-N

G3B3
This model chemistry uses a geometry from B3LYP/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 2.2424   2.2424 0.0000 0.0000
C2 0.0000 0.0000 0.9342   0.9342 0.0000 0.0000
H3 -0.9258 0.0000 2.8167   2.8167 0.0000 -0.9258
H4 0.9258 0.0000 2.8167   2.8167 0.0000 0.9258
C5 0.0000 0.0000 -0.3774   -0.3774 0.0000 0.0000
C6 0.0000 1.2889 -1.1734   -1.1734 1.2889 0.0000
C7 0.0000 -1.2889 -1.1734   -1.1734 -1.2889 0.0000
H8 0.0000 2.1669 -0.5224   -0.5224 2.1669 0.0000
H9 0.0000 -2.1669 -0.5224   -0.5224 -2.1669 0.0000
H10 0.8825 1.3413 -1.8256   -1.8256 1.3413 0.8825
H11 -0.8825 1.3413 -1.8256   -1.8256 1.3413 -0.8825
H12 -0.8825 -1.3413 -1.8256   -1.8256 -1.3413 -0.8825
H13 0.8825 -1.3413 -1.8256   -1.8256 -1.3413 0.8825
Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 C7 H8 H9 H10 H11 H12 H13
C1 1.3082 1.0894 1.0894 2.6198 3.6509 3.6509 3.5128 3.5128 4.3734 4.3734 4.3734 4.3734
C2 1.3082 2.0978 2.0978 1.3116 2.4706 2.4706 2.6110 2.6110 3.1929 3.1929 3.1929 3.1929
H3 1.0894 2.0978 1.8516 3.3256 4.2941 4.2941 4.0868 4.0868 5.1594 4.8323 4.8323 5.1594
H4 1.0894 2.0978 1.8516 3.3256 4.2941 4.2941 4.0868 4.0868 4.8323 5.1594 5.1594 4.8323
C5 2.6198 1.3116 3.3256 3.3256 1.5149 1.5149 2.1718 2.1718 2.1622 2.1622 2.1622 2.1622
C6 3.6509 2.4706 4.2941 4.2941 1.5149 2.5779 1.0930 3.5166 1.0986 1.0986 2.8500 2.8500
C7 3.6509 2.4706 4.2941 4.2941 1.5149 2.5779 3.5166 1.0930 2.8500 2.8500 1.0986 1.0986
H8 3.5128 2.6110 4.0868 4.0868 2.1718 1.0930 3.5166 4.3338 1.7773 1.7773 3.8451 3.8451
H9 3.5128 2.6110 4.0868 4.0868 2.1718 3.5166 1.0930 4.3338 3.8451 3.8451 1.7773 1.7773
H10 4.3734 3.1929 5.1594 4.8323 2.1622 1.0986 2.8500 1.7773 3.8451 1.7651 3.2113 2.6827
H11 4.3734 3.1929 4.8323 5.1594 2.1622 1.0986 2.8500 1.7773 3.8451 1.7651 2.6827 3.2113
H12 4.3734 3.1929 4.8323 5.1594 2.1622 2.8500 1.0986 3.8451 1.7773 3.2113 2.6827 1.7651
H13 4.3734 3.1929 5.1594 4.8323 2.1622 2.8500 1.0986 3.8451 1.7773 2.6827 3.2113 1.7651
Maximum atom distance is 5.1594Å between atoms H3 and H10.
picture of 1,2-Butadiene, 3-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C5 180.000 C2 C5 C6 121.699
C2 C5 C7 121.699 C6 C5 C7 116.603
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 121.811 C2 C1 H4 121.811
H3 C1 H4 116.377 C5 C6 H8 111.745
C5 C6 H10 110.640 C5 C6 H11 110.640
C5 C7 H9 111.745 C5 C7 H12 110.640
C5 C7 H13 110.640 H8 C6 H10 108.376
H8 C6 H11 108.376 H9 C7 H12 108.376
H9 C7 H13 108.376 H10 C6 H11 106.900
H12 C7 H13 106.900

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