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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

MP3/6-31G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3299 0.6538 0.0000   0.6883 -0.2500 0.0000
C2 0.3299 -0.6538 0.0000   -0.6883 0.2500 0.0000
C3 0.3299 1.8199 0.0000   1.7680 0.5433 0.0000
C4 -0.3299 -1.8199 0.0000   -1.7680 -0.5433 0.0000
H5 -1.4196 0.6485 0.0000   0.8122 -1.3328 0.0000
H6 1.4196 -0.6485 0.0000   -0.8122 1.3328 0.0000
H7 -0.1911 2.7714 0.0000   2.7745 0.1387 0.0000
H8 1.4161 1.8598 0.0000   1.6788 1.6265 0.0000
H9 0.1911 -2.7714 0.0000   -2.7745 -0.1387 0.0000
H10 -1.4161 -1.8598 0.0000   -1.6788 -1.6265 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.4646 1.3398 2.4737 1.0898 2.1810 2.1222 2.1220 3.4646 2.7382
C2 1.4646 2.4737 1.3398 2.1810 1.0898 3.4646 2.7382 2.1222 2.1220
C3 1.3398 2.4737 3.6991 2.1054 2.6983 1.0848 1.0869 4.5934 4.0729
C4 2.4737 1.3398 3.6991 2.6983 2.1054 4.5934 4.0729 1.0848 1.0869
H5 1.0898 2.1810 2.1054 2.6983 3.1215 2.4527 3.0836 3.7803 2.5083
H6 2.1810 1.0898 2.6983 2.1054 3.1215 3.7803 2.5083 2.4527 3.0836
H7 2.1222 3.4646 1.0848 4.5934 2.4527 3.7803 1.8478 5.5560 4.7904
H8 2.1220 2.7382 1.0869 4.0729 3.0836 2.5083 1.8478 4.7904 4.6751
H9 3.4646 2.1222 4.5934 1.0848 3.7803 2.4527 5.5560 4.7904 1.8478
H10 2.7382 2.1220 4.0729 1.0869 2.5083 3.0836 4.7904 4.6751 1.8478
Maximum atom distance is 5.5560Å 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 123.727 C2 C1 C3 123.727
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 116.497 C1 C3 H7 121.797
C1 C3 H8 121.604 C2 C1 H5 116.497
C2 C4 H9 121.797 C2 C4 H10 121.604
C3 C1 H5 119.776 C4 C2 H6 119.776
H7 C3 H8 116.599 H9 C4 H10 116.599

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