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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

PBEPBE/6-311G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3262 0.6497 0.0000   0.6824 -0.2506 0.0000
C2 0.3262 -0.6497 0.0000   -0.6824 0.2506 0.0000
C3 0.3262 1.8277 0.0000   1.7791 0.5310 0.0000
C4 -0.3262 -1.8277 0.0000   -1.7791 -0.5310 0.0000
H5 -1.4233 0.6427 0.0000   0.7996 -1.3414 0.0000
H6 1.4233 -0.6427 0.0000   -0.7996 1.3414 0.0000
H7 -0.2076 2.7795 0.0000   2.7852 0.1083 0.0000
H8 1.4192 1.8709 0.0000   1.6983 1.6218 0.0000
H9 0.2076 -2.7795 0.0000   -2.7852 -0.1083 0.0000
H10 -1.4192 -1.8709 0.0000   -1.6983 -1.6218 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.4539 1.3467 2.4774 1.0971 2.1750 2.1332 2.1302 3.4705 2.7474
C2 1.4539 2.4774 1.3467 2.1750 1.0971 3.4705 2.7474 2.1332 2.1302
C3 1.3467 2.4774 3.7132 2.1131 2.7030 1.0913 1.0938 4.6088 4.0898
C4 2.4774 1.3467 3.7132 2.7030 2.1131 4.6088 4.0898 1.0913 1.0938
H5 1.0971 2.1750 2.1131 2.7030 3.1232 2.4584 3.0965 3.7909 2.5136
H6 2.1750 1.0971 2.7030 2.1131 3.1232 3.7909 2.5136 2.4584 3.0965
H7 2.1332 3.4705 1.0913 4.6088 2.4584 3.7909 1.8634 5.5745 4.8057
H8 2.1302 2.7474 1.0938 4.0898 3.0965 2.5136 1.8634 4.8057 4.6966
H9 3.4705 2.1332 4.6088 1.0913 3.7909 2.4584 5.5745 4.8057 1.8634
H10 2.7474 2.1302 4.0898 1.0938 2.5136 3.0965 4.8057 4.6966 1.8634
Maximum atom distance is 5.5745Å 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 124.360 C2 C1 C3 124.360
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 116.296 C1 C3 H7 121.734
C1 C3 H8 121.242 C2 C1 H5 116.296
C2 C4 H9 121.734 C2 C4 H10 121.242
C3 C1 H5 119.345 C4 C2 H6 119.345
H7 C3 H8 117.024 H9 C4 H10 117.024

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