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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

wB97X-D/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6879 1.8277 0.0000   1.6029 -1.1155 0.0000
C2 0.0000 0.7140 0.0000   0.6921 -0.1753 0.0000
C3 0.6834 -0.4022 0.0000   -0.2221 0.7612 0.0000
C4 0.0748 -1.7823 0.0000   -1.7094 0.5101 0.0000
H5 -0.9852 2.3072 0.9293   1.9947 -1.5215 0.9293
H6 -0.9852 2.3072 -0.9293   1.9947 -1.5215 -0.9293
H7 1.7713 -0.3375 0.0000   0.1077 1.8000 0.0000
H8 -1.0164 -1.7312 0.0000   -1.9278 -0.5603 0.0000
H9 0.3967 -2.3442 -0.8832   -2.1751 0.9601 -0.8832
H10 0.3967 -2.3442 0.8832   -2.1751 0.9601 0.8832
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.3090 2.6178 3.6897 1.0872 1.0872 3.2765 3.5741 4.4002 4.4002
C2 1.3090 1.3087 2.4974 2.0911 2.0911 2.0599 2.6480 3.2078 3.2078
C3 2.6178 1.3087 1.5084 3.3149 3.3149 1.0899 2.1577 2.1526 2.1526
C4 3.6897 2.4974 1.5084 4.3257 4.3257 2.2284 1.0924 1.0952 1.0952
H5 1.0872 2.0911 3.3149 4.3257 1.8586 3.9315 4.1441 5.1799 4.8526
H6 1.0872 2.0911 3.3149 4.3257 1.8586 3.9315 4.1441 4.8526 5.1799
H7 3.2765 2.0599 1.0899 2.2284 3.9315 3.9315 3.1167 2.5878 2.5878
H8 3.5741 2.6480 2.1577 1.0924 4.1441 4.1441 3.1167 1.7756 1.7756
H9 4.4002 3.2078 2.1526 1.0952 5.1799 4.8526 2.5878 1.7756 1.7664
H10 4.4002 3.2078 2.1526 1.0952 4.8526 5.1799 2.5878 1.7756 1.7664
Maximum atom distance is 5.1799Å 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 179.778 C2 C3 C4 124.727
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 121.263 C2 C1 H6 121.263
C2 C3 H7 118.072 C3 C4 H8 111.113
C3 C4 H9 110.540 C3 C4 H10 110.540
C4 C3 H7 117.200 H5 C1 H6 117.473
H8 C4 H9 108.518 H8 C4 H10 108.518
H9 C4 H10 107.503

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