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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

MP2=FULL/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6948 1.8241 0.0000   1.5936 -1.1272 0.0000
C2 0.0000 0.7113 0.0000   0.6889 -0.1772 0.0000
C3 0.6913 -0.4043 0.0000   -0.2194 0.7702 0.0000
C4 0.0768 -1.7760 0.0000   -1.7010 0.5167 0.0000
H5 -0.9921 2.3009 0.9234   1.9813 -1.5339 0.9234
H6 -0.9921 2.3009 -0.9234   1.9813 -1.5339 -0.9234
H7 1.7740 -0.3411 0.0000   0.1114 1.8030 0.0000
H8 -1.0079 -1.7122 0.0000   -1.9092 -0.5497 0.0000
H9 0.3892 -2.3393 -0.8785   -2.1687 0.9596 -0.8785
H10 0.3892 -2.3393 0.8785   -2.1687 0.9596 0.8785
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.3118 2.6243 3.6819 1.0810 1.0810 3.2837 3.5501 4.3910 4.3910
C2 1.3118 1.3125 2.4886 2.0890 2.0890 2.0627 2.6247 3.1984 3.1984
C3 2.6243 1.3125 1.5030 3.3174 3.3174 1.0846 2.1442 2.1464 2.1464
C4 3.6819 2.4886 1.5030 4.3147 4.3147 2.2225 1.0866 1.0894 1.0894
H5 1.0810 2.0890 3.3174 4.3147 1.8469 3.9350 4.1180 5.1659 4.8417
H6 1.0810 2.0890 3.3174 4.3147 1.8469 3.9350 4.1180 4.8417 5.1659
H7 3.2837 2.0627 1.0846 2.2225 3.9350 3.9350 3.1014 2.5850 2.5850
H8 3.5501 2.6247 2.1442 1.0866 4.1180 4.1180 3.1014 1.7655 1.7655
H9 4.3910 3.1984 2.1464 1.0894 5.1659 4.8417 2.5850 1.7655 1.7570
H10 4.3910 3.1984 2.1464 1.0894 4.8417 5.1659 2.5850 1.7655 1.7570
Maximum atom distance is 5.1659Å 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 179.803 C2 C3 C4 124.087
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 121.322 C2 C1 H6 121.322
C2 C3 H7 118.441 C3 C4 H8 110.760
C3 C4 H9 110.772 C3 C4 H10 110.772
C4 C3 H7 117.472 H5 C1 H6 117.356
H8 C4 H9 108.463 H8 C4 H10 108.463
H9 C4 H10 107.502

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