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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

QCISD/6-311G**


Point group is C2v
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 1.6207
C2 0.0000 1.2655 1.0285
C3 0.0000 -1.2655 1.0285
C4 0.0000 1.5770 -0.3850
C5 0.0000 -1.5770 -0.3850
C6 0.0000 0.7329 -1.4540
C7 0.0000 -0.7329 -1.4540
H8 0.0000 0.0000 2.7111
H9 0.0000 2.1187 1.7023
H10 0.0000 -2.1187 1.7023
H11 0.0000 2.6417 -0.6175
H12 0.0000 -2.6417 -0.6175
H13 0.0000 1.1946 -2.4397
H14 0.0000 -1.1946 -2.4397
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14
C1 1.3972 1.3972 2.5514 2.5514 3.1609 3.1609 1.0904 2.1202 2.1202 3.4624 3.4624 4.2325 4.2325
C2 1.3972 2.5311 1.4474 3.1746 2.5390 3.1870 2.1054 1.0871 3.4506 2.1455 4.2398 3.4689 4.2522
C3 1.3972 2.5311 3.1746 1.4474 3.1870 2.5390 2.1054 3.4506 1.0871 4.2398 2.1455 4.2522 3.4689
C4 2.5514 1.4474 3.1746 3.1540 1.3621 2.5453 3.4746 2.1564 4.2443 1.0898 4.2251 2.0900 3.4502
C5 2.5514 3.1746 1.4474 3.1540 2.5453 1.3621 3.4746 4.2443 2.1564 4.2251 1.0898 3.4502 2.0900
C6 3.1609 2.5390 3.1870 1.3621 2.5453 1.4659 4.2292 3.4471 4.2537 2.0840 3.4768 1.0884 2.1649
C7 3.1609 3.1870 2.5390 2.5453 1.3621 1.4659 4.2292 4.2537 3.4471 3.4768 2.0840 2.1649 1.0884
H8 1.0904 2.1054 2.1054 3.4746 3.4746 4.2292 4.2292 2.3466 2.3466 4.2495 4.2495 5.2875 5.2875
H9 2.1202 1.0871 3.4506 2.1564 4.2443 3.4471 4.2537 2.3466 4.2374 2.3780 5.2955 4.2438 5.3041
H10 2.1202 3.4506 1.0871 4.2443 2.1564 4.2537 3.4471 2.3466 4.2374 5.2955 2.3780 5.3041 4.2438
H11 3.4624 2.1455 4.2398 1.0898 4.2251 2.0840 3.4768 4.2495 2.3780 5.2955 5.2834 2.3269 4.2471
H12 3.4624 4.2398 2.1455 4.2251 1.0898 3.4768 2.0840 4.2495 5.2955 2.3780 5.2834 4.2471 2.3269
H13 4.2325 3.4689 4.2522 2.0900 3.4502 1.0884 2.1649 5.2875 4.2438 5.3041 2.3269 4.2471 2.3892
H14 4.2325 4.2522 3.4689 3.4502 2.0900 2.1649 1.0884 5.2875 5.3041 4.2438 4.2471 2.3269 2.3892
Maximum atom distance is 5.3041Å 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.