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Geometry for CH2CHCHCH2 (1,3-Butadiene) 1Ag C2H

1910171554
InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2 INChIKey=KAKZBPTYRLMSJV-UHFFFAOYSA-N

MP2/CEP-31G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7505 0.0000   0.6276 0.4116 0.0000
C2 0.0000 -0.7505 0.0000   -0.6276 -0.4116 0.0000
C3 1.1628 1.5164 0.0000   0.6305 1.8040 0.0000
C4 -1.1628 -1.5164 0.0000   -0.6305 -1.8040 0.0000
H5 -0.9856 1.2492 0.0000   1.5851 -0.1392 0.0000
H6 0.9856 -1.2492 0.0000   -1.5851 0.1392 0.0000
H7 1.1255 2.6170 0.0000   1.5713 2.3762 0.0000
H8 2.1590 1.0456 0.0000   -0.3095 2.3789 0.0000
H9 -1.1255 -2.6170 0.0000   -1.5713 -2.3762 0.0000
H10 -2.1590 -1.0456 0.0000   0.3095 -2.3789 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.5011 1.3924 2.5478 1.1046 2.2295 2.1795 2.1791 3.5506 2.8085
C2 1.5011 2.5478 1.3924 2.2295 1.1046 3.5506 2.8085 2.1795 2.1791
C3 1.3924 2.5478 3.8219 2.1650 2.7713 1.1012 1.1019 4.7245 4.1951
C4 2.5478 1.3924 3.8219 2.7713 2.1650 4.7245 4.1951 1.1012 1.1019
H5 1.1046 2.2295 2.1650 2.7713 3.1825 2.5154 3.1512 3.8687 2.5775
H6 2.2295 1.1046 2.7713 2.1650 3.1825 3.8687 2.5775 2.5154 3.1512
H7 2.1795 3.5506 1.1012 4.7245 2.5154 3.8687 1.8808 5.6975 4.9196
H8 2.1791 2.8085 1.1019 4.1951 3.1512 2.5775 1.8808 4.9196 4.7978
H9 3.5506 2.1795 4.7245 1.1012 3.8687 2.5154 5.6975 4.9196 1.8808
H10 2.8085 2.1791 4.1951 1.1019 2.5775 3.1512 4.9196 4.7978 1.8808
Maximum atom distance is 5.6975Å between atoms H7 and H9.
picture of 1,3-Butadiene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 123.370 C2 C1 C3 123.370
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 116.838 C1 C3 H7 121.427
C1 C3 H8 121.335 C2 C1 H5 116.838
C2 C4 H9 121.427 C2 C4 H10 121.335
C3 C1 H5 119.791 C4 C2 H6 119.791
H7 C3 H8 117.238 H9 C4 H10 117.238

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