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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/cc-pVDZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3274 0.6506 0.0000   0.6835 -0.2516 0.0000
C2 0.3274 -0.6506 0.0000   -0.6835 0.2516 0.0000
C3 0.3274 1.8337 0.0000   1.7848 0.5330 0.0000
C4 -0.3274 -1.8337 0.0000   -1.7848 -0.5330 0.0000
H5 -1.4320 0.6423 0.0000   0.8003 -1.3501 0.0000
H6 1.4320 -0.6423 0.0000   -0.8003 1.3501 0.0000
H7 -0.2124 2.7914 0.0000   2.7975 0.1051 0.0000
H8 1.4285 1.8765 0.0000   1.7026 1.6318 0.0000
H9 0.2124 -2.7914 0.0000   -2.7975 -0.1051 0.0000
H10 -1.4285 -1.8765 0.0000   -1.7026 -1.6318 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.4567 1.3521 2.4843 1.1047 2.1834 2.1439 2.1414 3.4841 2.7566
C2 1.4567 2.4843 1.3521 2.1834 1.1047 3.4841 2.7566 2.1439 2.1414
C3 1.3521 2.4843 3.7253 2.1248 2.7112 1.0994 1.1019 4.6265 4.1046
C4 2.4843 1.3521 3.7253 2.7112 2.1248 4.6265 4.1046 1.0994 1.1019
H5 1.1047 2.1834 2.1248 2.7112 3.1389 2.4711 3.1154 3.8071 2.5187
H6 2.1834 1.1047 2.7112 2.1248 3.1389 3.8071 2.5187 2.4711 3.1154
H7 2.1439 3.4841 1.0994 4.6265 2.4711 3.8071 1.8787 5.5989 4.8237
H8 2.1414 2.7566 1.1019 4.1046 3.1154 2.5187 1.8787 4.8237 4.7166
H9 3.4841 2.1439 4.6265 1.0994 3.8071 2.4711 5.5989 4.8237 1.8787
H10 2.7566 2.1414 4.1046 1.1019 2.5187 3.1154 4.8237 4.7166 1.8787
Maximum atom distance is 5.5989Å 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 124.328 C2 C1 C3 124.328
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 116.276 C1 C3 H7 121.633
C1 C3 H8 121.188 C2 C1 H5 116.276
C2 C4 H9 121.633 C2 C4 H10 121.188
C3 C1 H5 119.396 C4 C2 H6 119.396
H7 C3 H8 117.179 H9 C4 H10 117.179

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