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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-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6984 1.8081 0.0000   1.5813 -1.1210 0.0000
C2 0.0000 0.7118 0.0000   0.6900 -0.1747 0.0000
C3 0.6844 -0.3929 0.0000   -0.2129 0.7599 0.0000
C4 0.0835 -1.7707 0.0000   -1.6961 0.5156 0.0000
H5 -0.9968 2.2834 0.9263   1.9688 -1.5269 0.9263
H6 -0.9968 2.2834 -0.9263   1.9688 -1.5269 -0.9263
H7 1.7676 -0.3222 0.0000   0.1216 1.7926 0.0000
H8 -1.0036 -1.7234 0.0000   -1.9170 -0.5498 0.0000
H9 0.4067 -2.3293 -0.8798   -2.1582 0.9661 -0.8798
H10 0.4067 -2.3293 0.8798   -2.1582 0.9661 0.8798
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2999 2.5993 3.6632 1.0830 1.0830 3.2587 3.5446 4.3719 4.3719
C2 1.2999 1.2995 2.4839 2.0788 2.0788 2.0478 2.6339 3.1918 3.1918
C3 2.5993 1.2995 1.5032 3.2935 3.2935 1.0855 2.1493 2.1450 2.1450
C4 3.6632 2.4839 1.5032 4.2966 4.2966 2.2214 1.0881 1.0911 1.0911
H5 1.0830 2.0788 3.2935 4.2966 1.8526 3.9101 4.1124 5.1487 4.8217
H6 1.0830 2.0788 3.2935 4.2966 1.8526 3.9101 4.1124 4.8217 5.1487
H7 3.2587 2.0478 1.0855 2.2214 3.9101 3.9101 3.1053 2.5797 2.5797
H8 3.5446 2.6339 2.1493 1.0881 4.1124 4.1124 3.1053 1.7692 1.7692
H9 4.3719 3.1918 2.1450 1.0911 5.1487 4.8217 2.5797 1.7692 1.7597
H10 4.3719 3.1918 2.1450 1.0911 4.8217 5.1487 2.5797 1.7692 1.7597
Maximum atom distance is 5.1487Å 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 179.277 C2 C3 C4 124.658
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 121.210 C2 C1 H6 121.210
C2 C3 H7 118.041 C3 C4 H8 111.068
C3 C4 H9 110.537 C3 C4 H10 110.537
C4 C3 H7 117.300 H5 C1 H6 117.579
H8 C4 H9 108.555 H8 C4 H10 108.555
H9 C4 H10 107.483

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