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Geometry for H2CCCCH2 (Butatriene) 1Ag D2H

1910171554
InChI=1S/C4H4/c1-3-4-2/h1-2H2 INChIKey=WHVXVDDUYCELKP-UHFFFAOYSA-N

TPSSh/6-31G*


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.6363   0.6363 0.0000 0.0000
C2 0.0000 0.0000 -0.6363   -0.6363 0.0000 0.0000
C3 0.0000 0.0000 1.9568   1.9568 0.0000 0.0000
C4 0.0000 0.0000 -1.9568   -1.9568 0.0000 0.0000
H5 0.0000 0.9275 2.5269   2.5269 0.9275 0.0000
H6 0.0000 -0.9275 2.5269   2.5269 -0.9275 0.0000
H7 0.0000 0.9275 -2.5269   -2.5269 0.9275 0.0000
H8 0.0000 -0.9275 -2.5269   -2.5269 -0.9275 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8
C1 1.2726 1.3205 2.5931 2.1059 2.1059 3.2964 3.2964
C2 1.2726 2.5931 1.3205 3.2964 3.2964 2.1059 2.1059
C3 1.3205 2.5931 3.9137 1.0887 1.0887 4.5787 4.5787
C4 2.5931 1.3205 3.9137 4.5787 4.5787 1.0887 1.0887
H5 2.1059 3.2964 1.0887 4.5787 1.8550 5.0539 5.3836
H6 2.1059 3.2964 1.0887 4.5787 1.8550 5.3836 5.0539
H7 3.2964 2.1059 4.5787 1.0887 5.0539 5.3836 1.8550
H8 3.2964 2.1059 4.5787 1.0887 5.3836 5.0539 1.8550
Maximum atom distance is 5.3836Å between atoms H5 and H8.
picture of Butatriene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 180.000 C2 C1 C3 180.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 121.579 C1 C3 H6 121.579
C2 C4 H7 121.579 C2 C4 H8 121.579
H5 C3 H6 116.842 H7 C4 H8 116.842

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