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Geometry for C7H7 (cycloheptatrienyl radical) 2A2 C2V

1910171554
InChI=1S/C7H7/c1-2-4-6-7-5-3-1/h1-7H INChIKey=WIQYRPSOJMHAHR-UHFFFAOYSA-N

B3LYP/CEP-121G*


Point group is C2v
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 1.6250
C2 0.0000 1.2737 1.0310
C3 0.0000 -1.2737 1.0310
C4 0.0000 1.5831 -0.3821
C5 0.0000 -1.5831 -0.3821
C6 0.0000 0.7333 -1.4614
C7 0.0000 -0.7333 -1.4614
H8 0.0000 0.0000 2.7179
H9 0.0000 2.1282 1.7068
H10 0.0000 -2.1282 1.7068
H11 0.0000 2.6497 -0.6173
H12 0.0000 -2.6497 -0.6173
H13 0.0000 1.1974 -2.4484
H14 0.0000 -1.1974 -2.4484
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14
C1 1.4054 1.4054 2.5564 2.5564 3.1724 3.1724 1.0928 2.1298 2.1298 3.4711 3.4711 4.2458 4.2458
C2 1.4054 2.5474 1.4466 3.1872 2.5503 3.2001 2.1137 1.0894 3.4684 2.1471 4.2555 3.4802 4.2676
C3 1.4054 2.5474 3.1872 1.4466 3.2001 2.5503 2.1137 3.4684 1.0894 4.2555 2.1471 4.2676 3.4802
C4 2.5564 1.4466 3.1872 3.1662 1.3737 2.5555 3.4809 2.1589 4.2588 1.0922 4.2393 2.1019 3.4642
C5 2.5564 3.1872 1.4466 3.1662 2.5555 1.3737 3.4809 4.2588 2.1589 4.2393 1.0922 3.4642 2.1019
C6 3.1724 2.5503 3.2001 1.3737 2.5555 1.4667 4.2432 3.4617 4.2692 2.0940 3.4868 1.0906 2.1684
C7 3.1724 3.2001 2.5503 2.5555 1.3737 1.4667 4.2432 4.2692 3.4617 3.4868 2.0940 2.1684 1.0906
H8 1.0928 2.1137 2.1137 3.4809 3.4809 4.2432 4.2432 2.3562 2.3562 4.2596 4.2596 5.3032 5.3032
H9 2.1298 1.0894 3.4684 2.1589 4.2588 3.4617 4.2692 2.3562 4.2565 2.3818 5.3132 4.2581 5.3222
H10 2.1298 3.4684 1.0894 4.2588 2.1589 4.2692 3.4617 2.3562 4.2565 5.3132 2.3818 5.3222 4.2581
H11 3.4711 2.1471 4.2555 1.0922 4.2393 2.0940 3.4868 4.2596 2.3818 5.3132 5.2994 2.3371 4.2607
H12 3.4711 4.2555 2.1471 4.2393 1.0922 3.4868 2.0940 4.2596 5.3132 2.3818 5.2994 4.2607 2.3371
H13 4.2458 3.4802 4.2676 2.1019 3.4642 1.0906 2.1684 5.3032 4.2581 5.3222 2.3371 4.2607 2.3949
H14 4.2458 4.2676 3.4802 3.4642 2.1019 2.1684 1.0906 5.3032 5.3222 4.2581 4.2607 2.3371 2.3949
Maximum atom distance is 5.3222Å between atoms H9 and H14.
picture of cycloheptatrienyl radical
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle

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