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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

CISD/6-31G


Point group is C2v
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 1.6233
C2 0.0000 1.2647 1.0282
C3 0.0000 -1.2647 1.0282
C4 0.0000 1.5737 -0.3903
C5 0.0000 -1.5737 -0.3903
C6 0.0000 0.7331 -1.4492
C7 0.0000 -0.7331 -1.4492
H8 0.0000 0.0000 2.7108
H9 0.0000 2.1194 1.6962
H10 0.0000 -2.1194 1.6962
H11 0.0000 2.6366 -0.6181
H12 0.0000 -2.6366 -0.6181
H13 0.0000 1.1871 -2.4356
H14 0.0000 -1.1871 -2.4356
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14
C1 1.3977 1.3977 2.5556 2.5556 3.1587 3.1587 1.0875 2.1206 2.1206 3.4606 3.4606 4.2289 4.2289
C2 1.3977 2.5293 1.4518 3.1731 2.5338 3.1826 2.1048 1.0848 3.4493 2.1430 4.2344 3.4647 4.2437
C3 1.3977 2.5293 3.1731 1.4518 3.1826 2.5338 2.1048 3.4493 1.0848 4.2344 2.1430 4.2437 3.4647
C4 2.5556 1.4518 3.1731 3.1475 1.3520 2.5383 3.4775 2.1566 4.2418 1.0870 4.2165 2.0815 3.4359
C5 2.5556 3.1731 1.4518 3.1475 2.5383 1.3520 3.4775 4.2418 2.1566 4.2165 1.0870 3.4359 2.0815
C6 3.1587 2.5338 3.1826 1.3520 2.5383 1.4662 4.2241 3.4373 4.2462 2.0770 3.4707 1.0858 2.1587
C7 3.1587 3.1826 2.5338 2.5383 1.3520 1.4662 4.2241 4.2462 3.4373 3.4707 2.0770 2.1587 1.0858
H8 1.0875 2.1048 2.1048 3.4775 3.4775 4.2241 4.2241 2.3497 2.3497 4.2465 4.2465 5.2815 5.2815
H9 2.1206 1.0848 3.4493 2.1566 4.2418 3.4373 4.2462 2.3497 4.2388 2.3714 5.2892 4.2357 5.2919
H10 2.1206 3.4493 1.0848 4.2418 2.1566 4.2462 3.4373 2.3497 4.2388 5.2892 2.3714 5.2919 4.2357
H11 3.4606 2.1430 4.2344 1.0870 4.2165 2.0770 3.4707 4.2465 2.3714 5.2892 5.2733 2.3248 4.2337
H12 3.4606 4.2344 2.1430 4.2165 1.0870 3.4707 2.0770 4.2465 5.2892 2.3714 5.2733 4.2337 2.3248
H13 4.2289 3.4647 4.2437 2.0815 3.4359 1.0858 2.1587 5.2815 4.2357 5.2919 2.3248 4.2337 2.3742
H14 4.2289 4.2437 3.4647 3.4359 2.0815 2.1587 1.0858 5.2815 5.2919 4.2357 4.2337 2.3248 2.3742
Maximum atom distance is 5.2919Å 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.