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Geometry for C5H8 (1,3-Butadiene, 2-methyl-) 1A' CS

1910171554
InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3 INChIKey=RRHGJUQNOFWUDK-UHFFFAOYSA-N

QCISD/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.5899 1.7384 0.0000   1.8158 -0.2693 0.0000
C2 0.0000 0.5285 0.0000   0.5199 0.0946 0.0000
C3 -0.8313 -0.6907 0.0000   -0.5309 -0.9415 0.0000
C4 -0.3683 -1.9520 0.0000   -1.8546 -0.7116 0.0000
C5 1.5020 0.3769 0.0000   0.1021 1.5452 0.0000
H6 -1.6736 1.8455 0.0000   2.1152 -1.3164 0.0000
H7 -0.0114 2.6602 0.0000   2.6194 0.4648 0.0000
H8 -1.9108 -0.5257 0.0000   -0.1753 -1.9740 0.0000
H9 0.6939 -2.1866 0.0000   -2.2755 0.2915 0.0000
H10 -1.0486 -2.8006 0.0000   -2.5678 -1.5328 0.0000
H11 1.9916 1.3568 0.0000   0.9785 2.2022 0.0000
H12 1.8418 -0.1777 0.8847   -0.5043 1.7803 0.8847
H13 1.8418 -0.1777 -0.8847   -0.5043 1.7803 -0.8847
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.3460 2.4411 3.6970 2.4959 1.0890 1.0883 2.6212 4.1296 4.5621 2.6095 3.2197 3.2197
C2 1.3460 1.4756 2.5077 1.5096 2.1297 2.1318 2.1823 2.8023 3.4903 2.1570 2.1618 2.1618
C3 2.4411 1.4756 1.3435 2.5660 2.6725 3.4498 1.0921 2.1363 2.1211 3.4873 2.8620 2.8620
C4 3.6970 2.5077 1.3435 2.9870 4.0156 4.6260 2.1009 1.0878 1.0877 4.0641 2.9691 2.9691
C5 2.4959 1.5096 2.5660 2.9870 3.4988 2.7394 3.5302 2.6879 4.0746 1.0954 1.0981 1.0981
H6 1.0890 2.1297 2.6725 4.0156 3.4988 1.8511 2.3831 4.6758 4.6880 3.6977 4.1514 4.1514
H7 1.0883 2.1318 3.4498 4.6260 2.7394 1.8511 3.7092 4.8979 5.5585 2.3898 3.5030 3.5030
H8 2.6212 2.1823 1.0921 2.1009 3.5302 2.3831 3.7092 3.0892 2.4328 4.3327 3.8711 3.8711
H9 4.1296 2.8023 2.1363 1.0878 2.6879 4.6758 4.8979 3.0892 1.8475 3.7736 2.4771 2.4771
H10 4.5621 3.4903 2.1211 1.0877 4.0746 4.6880 5.5585 2.4328 1.8475 5.1505 4.0021 4.0021
H11 2.6095 2.1570 3.4873 4.0641 1.0954 3.6977 2.3898 4.3327 3.7736 5.1505 1.7776 1.7776
H12 3.2197 2.1618 2.8620 2.9691 1.0981 4.1514 3.5030 3.8711 2.4771 4.0021 1.7776 1.7695
H13 3.2197 2.1618 2.8620 2.9691 1.0981 4.1514 3.5030 3.8711 2.4771 4.0021 1.7776 1.7695
Maximum atom distance is 5.5585Å between atoms H7 and H10.
picture of 1,3-Butadiene, 2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 119.722 C1 C2 C5 121.753
C2 C3 C4 125.556 C3 C2 C5 118.525
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 121.637 C2 C1 H7 121.902
C2 C3 H8 115.595 C2 C5 H11 110.788
C2 C5 H12 111.011 C2 C5 H13 111.011
C3 C4 H9 122.612 C3 C4 H10 121.125
C4 C3 H8 118.849 H6 C1 H7 116.461
H9 C4 H10 116.263 H11 C5 H12 108.270
H11 C5 H13 108.270 H12 C5 H13 107.361

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