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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

HF/CEP-121G*


Point group is C2v
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 1.6280
C2 0.0000 1.2718 1.0247
C3 0.0000 -1.2718 1.0247
C4 0.0000 1.5876 -0.3844
C5 0.0000 -1.5876 -0.3844
C6 0.0000 0.7477 -1.4546
C7 0.0000 -0.7477 -1.4546
H8 0.0000 0.0000 2.7074
H9 0.0000 2.1173 1.6933
H10 0.0000 -2.1173 1.6933
H11 0.0000 2.6427 -0.6117
H12 0.0000 -2.6427 -0.6117
H13 0.0000 1.2001 -2.4331
H14 0.0000 -1.2001 -2.4331
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14
C1 1.4077 1.4077 2.5633 2.5633 3.1721 3.1721 1.0793 2.1183 2.1183 3.4642 3.4642 4.2348 4.2348
C2 1.4077 2.5436 1.4441 3.1878 2.5341 3.1978 2.1092 1.0779 3.4544 2.1348 4.2428 3.4586 4.2505
C3 1.4077 2.5436 3.1878 1.4441 3.1978 2.5341 2.1092 3.4544 1.0779 4.2428 2.1348 4.2505 3.4586
C4 2.5633 1.4441 3.1878 3.1753 1.3604 2.5689 3.4756 2.1442 4.2478 1.0793 4.2365 2.0850 3.4596
C5 2.5633 3.1878 1.4441 3.1753 2.5689 1.3604 3.4756 4.2478 2.1442 4.2365 1.0793 3.4596 2.0850
C6 3.1721 2.5341 3.1978 1.3604 2.5689 1.4954 4.2286 3.4330 4.2565 2.0740 3.4937 1.0780 2.1798
C7 3.1721 3.1978 2.5341 2.5689 1.3604 1.4954 4.2286 4.2565 3.4330 3.4937 2.0740 2.1798 1.0780
H8 1.0793 2.1092 2.1092 3.4756 3.4756 4.2286 4.2286 2.3476 2.3476 4.2427 4.2427 5.2787 5.2787
H9 2.1183 1.0779 3.4544 2.1442 4.2478 3.4330 4.2565 2.3476 4.2345 2.3642 5.2888 4.2272 5.2946
H10 2.1183 3.4544 1.0779 4.2478 2.1442 4.2565 3.4330 2.3476 4.2345 5.2888 2.3642 5.2946 4.2272
H11 3.4642 2.1348 4.2428 1.0793 4.2365 2.0740 3.4937 4.2427 2.3642 5.2888 5.2855 2.3235 4.2527
H12 3.4642 4.2428 2.1348 4.2365 1.0793 3.4937 2.0740 4.2427 5.2888 2.3642 5.2855 4.2527 2.3235
H13 4.2348 3.4586 4.2505 2.0850 3.4596 1.0780 2.1798 5.2787 4.2272 5.2946 2.3235 4.2527 2.4003
H14 4.2348 4.2505 3.4586 3.4596 2.0850 2.1798 1.0780 5.2787 5.2946 4.2272 4.2527 2.3235 2.4003
Maximum atom distance is 5.2946Å 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.