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Geometry for C6H6 (1,2,4,5-Hexatetraene) 1Ag C2H

1910171554
InChI=1S/C6H6/c1-3-5-6-4-2/h5-6H,1-2H2 INChIKey=ROAKNVNVSBKPLL-UHFFFAOYSA-N

MP3/6-31+G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3317 0.6579 0.0000   0.7240 -0.1365 0.0000
C2 0.3317 -0.6579 0.0000   -0.7240 0.1365 0.0000
C3 0.3317 1.7977 0.0000   1.6355 0.8167 0.0000
C4 -0.3317 -1.7977 0.0000   -1.6355 -0.8167 0.0000
C5 0.9968 2.9292 0.0000   2.5385 1.7691 0.0000
C6 -0.9968 -2.9292 0.0000   -2.5385 -1.7691 0.0000
H7 -1.4147 0.6734 0.0000   1.0389 -1.1729 0.0000
H8 1.4147 -0.6734 0.0000   -1.0389 1.1729 0.0000
H9 1.2791 3.4138 0.9247   2.9259 2.1746 0.9247
H10 1.2791 3.4138 -0.9247   2.9259 2.1746 -0.9247
H11 -1.2791 -3.4138 0.9247   -2.9259 -2.1746 0.9247
H12 -1.2791 -3.4138 -0.9247   -2.9259 -2.1746 -0.9247
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.4736 1.3189 2.4556 2.6313 3.6482 1.0831 2.1960 3.3233 3.3233 4.2814 4.2814
C2 1.4736 2.4556 1.3189 3.6482 2.6313 2.1960 1.0831 4.2814 4.2814 3.3233 3.3233
C3 1.3189 2.4556 3.6562 1.3124 4.9101 2.0770 2.6981 2.0890 2.0890 5.5326 5.5326
C4 2.4556 1.3189 3.6562 4.9101 1.3124 2.6981 2.0770 5.5326 5.5326 2.0890 2.0890
C5 2.6313 3.6482 1.3124 4.9101 6.1883 3.3021 3.6268 1.0814 1.0814 6.8020 6.8020
C6 3.6482 2.6313 4.9101 1.3124 6.1883 3.6268 3.3021 6.8020 6.8020 1.0814 1.0814
H7 1.0831 2.1960 2.0770 2.6981 3.3021 3.6268 3.1337 3.9524 3.9524 4.1927 4.1927
H8 2.1960 1.0831 2.6981 2.0770 3.6268 3.3021 3.1337 4.1927 4.1927 3.9524 3.9524
H9 3.3233 4.2814 2.0890 5.5326 1.0814 6.8020 3.9524 4.1927 1.8493 7.2910 7.5219
H10 3.3233 4.2814 2.0890 5.5326 1.0814 6.8020 3.9524 4.1927 1.8493 7.5219 7.2910
H11 4.2814 3.3233 5.5326 2.0890 6.8020 1.0814 4.1927 3.9524 7.2910 7.5219 1.8493
H12 4.2814 3.3233 5.5326 2.0890 6.8020 1.0814 4.1927 3.9524 7.5219 7.2910 1.8493
Maximum atom distance is 7.5219Å between atoms H9 and H12.
picture of 1,2,4,5-Hexatetraene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 123.042 C1 C3 C5 179.752
C2 C1 C3 123.042 C2 C4 C6 179.752
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 117.581 C2 C1 H7 117.581
C3 C1 H7 119.377 C3 C5 H9 121.236
C3 C5 H10 121.236 C4 C2 H8 119.377
C4 C6 H11 121.236 C4 C6 H12 121.236
H9 C5 H10 117.527 H11 C6 H12 117.527

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