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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

mPW1PW91/6-31G**


Point group is C2v
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 1.6082
C2 0.0000 1.2612 1.0206
C3 0.0000 -1.2612 1.0206
C4 0.0000 1.5669 -0.3777
C5 0.0000 -1.5669 -0.3777
C6 0.0000 0.7253 -1.4470
C7 0.0000 -0.7253 -1.4470
H8 0.0000 0.0000 2.6967
H9 0.0000 2.1118 1.6936
H10 0.0000 -2.1118 1.6936
H11 0.0000 2.6290 -0.6123
H12 0.0000 -2.6290 -0.6123
H13 0.0000 1.1881 -2.4295
H14 0.0000 -1.1881 -2.4295
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14
C1 1.3914 1.3914 2.5296 2.5296 3.1401 3.1401 1.0884 2.1136 2.1136 3.4413 3.4413 4.2089 4.2089
C2 1.3914 2.5225 1.4313 3.1549 2.5251 3.1678 2.0976 1.0847 3.4396 2.1301 4.2191 3.4508 4.2311
C3 1.3914 2.5225 3.1549 1.4313 3.1678 2.5251 2.0976 3.4396 1.0847 4.2191 2.1301 4.2311 3.4508
C4 2.5296 1.4313 3.1549 3.1338 1.3607 2.5294 3.4506 2.1418 4.2218 1.0877 4.2025 2.0864 3.4351
C5 2.5296 3.1549 1.4313 3.1338 2.5294 1.3607 3.4506 4.2218 2.1418 4.2025 1.0877 3.4351 2.0864
C6 3.1401 2.5251 3.1678 1.3607 2.5294 1.4507 4.2067 3.4330 4.2324 2.0786 3.4567 1.0860 2.1510
C7 3.1401 3.1678 2.5251 2.5294 1.3607 1.4507 4.2067 4.2324 3.4330 3.4567 2.0786 2.1510 1.0860
H8 1.0884 2.0976 2.0976 3.4506 3.4506 4.2067 4.2067 2.3380 2.3380 4.2262 4.2262 5.2620 5.2620
H9 2.1136 1.0847 3.4396 2.1418 4.2218 3.4330 4.2324 2.3380 4.2237 2.3632 5.2719 4.2253 5.2810
H10 2.1136 3.4396 1.0847 4.2218 2.1418 4.2324 3.4330 2.3380 4.2237 5.2719 2.3632 5.2810 4.2253
H11 3.4413 2.1301 4.2191 1.0877 4.2025 2.0786 3.4567 4.2262 2.3632 5.2719 5.2581 2.3191 4.2276
H12 3.4413 4.2191 2.1301 4.2025 1.0877 3.4567 2.0786 4.2262 5.2719 2.3632 5.2581 4.2276 2.3191
H13 4.2089 3.4508 4.2311 2.0864 3.4351 1.0860 2.1510 5.2620 4.2253 5.2810 2.3191 4.2276 2.3763
H14 4.2089 4.2311 3.4508 3.4351 2.0864 2.1510 1.0860 5.2620 5.2810 4.2253 4.2276 2.3191 2.3763
Maximum atom distance is 5.2810Å 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.