return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

M06-2X/6-311G**


Point group is C2v
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 1.6069
C2 0.0000 1.2587 1.0208
C3 0.0000 -1.2587 1.0208
C4 0.0000 1.5655 -0.3791
C5 0.0000 -1.5655 -0.3791
C6 0.0000 0.7263 -1.4451
C7 0.0000 -0.7263 -1.4451
H8 0.0000 0.0000 2.6942
H9 0.0000 2.1085 1.6923
H10 0.0000 -2.1085 1.6923
H11 0.0000 2.6267 -0.6131
H12 0.0000 -2.6267 -0.6131
H13 0.0000 1.1878 -2.4268
H14 0.0000 -1.1878 -2.4268
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14
C1 1.3885 1.3885 2.5288 2.5288 3.1372 3.1372 1.0872 2.1103 2.1103 3.4392 3.4392 4.2050 4.2050
C2 1.3885 2.5174 1.4330 3.1521 2.5227 3.1655 2.0940 1.0831 3.4336 2.1309 4.2149 3.4483 4.2274
C3 1.3885 2.5174 3.1521 1.4330 3.1655 2.5227 2.0940 3.4336 1.0831 4.2149 2.1309 4.2274 3.4483
C4 2.5288 1.4330 3.1521 3.1311 1.3568 2.5276 3.4490 2.1413 4.2177 1.0866 4.1987 2.0823 3.4313
C5 2.5288 3.1521 1.4330 3.1311 2.5276 1.3568 3.4490 4.2177 2.1413 4.1987 1.0866 3.4313 2.0823
C6 3.1372 2.5227 3.1655 1.3568 2.5276 1.4525 4.2025 3.4284 4.2284 2.0745 3.4546 1.0848 2.1511
C7 3.1372 3.1655 2.5227 2.5276 1.3568 1.4525 4.2025 4.2284 3.4284 3.4546 2.0745 2.1511 1.0848
H8 1.0872 2.0940 2.0940 3.4490 3.4490 4.2025 4.2025 2.3345 2.3345 4.2234 4.2234 5.2569 5.2569
H9 2.1103 1.0831 3.4336 2.1413 4.2177 3.4284 4.2284 2.3345 4.2171 2.3629 5.2666 4.2207 5.2757
H10 2.1103 3.4336 1.0831 4.2177 2.1413 4.2284 3.4284 2.3345 4.2171 5.2666 2.3629 5.2757 4.2207
H11 3.4392 2.1309 4.2149 1.0866 4.1987 2.0745 3.4546 4.2234 2.3629 5.2666 5.2533 2.3151 4.2237
H12 3.4392 4.2149 2.1309 4.1987 1.0866 3.4546 2.0745 4.2234 5.2666 2.3629 5.2533 4.2237 2.3151
H13 4.2050 3.4483 4.2274 2.0823 3.4313 1.0848 2.1511 5.2569 4.2207 5.2757 2.3151 4.2237 2.3756
H14 4.2050 4.2274 3.4483 3.4313 2.0823 2.1511 1.0848 5.2569 5.2757 4.2207 4.2237 2.3151 2.3756
Maximum atom distance is 5.2757Å 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.