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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

CCSD/6-31G*


Point group is C2v
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 1.6177
C2 0.0000 1.2634 1.0263
C3 0.0000 -1.2634 1.0263
C4 0.0000 1.5741 -0.3838
C5 0.0000 -1.5741 -0.3838
C6 0.0000 0.7315 -1.4514
C7 0.0000 -0.7315 -1.4514
H8 0.0000 0.0000 2.7097
H9 0.0000 2.1185 1.7005
H10 0.0000 -2.1185 1.7005
H11 0.0000 2.6407 -0.6156
H12 0.0000 -2.6407 -0.6156
H13 0.0000 1.1926 -2.4393
H14 0.0000 -1.1926 -2.4393
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14
C1 1.3949 1.3949 2.5463 2.5463 3.1551 3.1551 1.0920 2.1201 2.1201 3.4584 3.4584 4.2286 4.2286
C2 1.3949 2.5268 1.4440 3.1686 2.5342 3.1810 2.1047 1.0889 3.4484 2.1431 4.2353 3.4663 4.2476
C3 1.3949 2.5268 3.1686 1.4440 3.1810 2.5342 2.1047 3.4484 1.0889 4.2353 2.1431 4.2476 3.4663
C4 2.5463 1.4440 3.1686 3.1483 1.3601 2.5408 3.4710 2.1542 4.2403 1.0915 4.2212 2.0905 3.4467
C5 2.5463 3.1686 1.4440 3.1483 2.5408 1.3601 3.4710 4.2403 2.1542 4.2212 1.0915 3.4467 2.0905
C6 3.1551 2.5342 3.1810 1.3601 2.5408 1.4630 4.2249 3.4436 4.2494 2.0841 3.4742 1.0901 2.1628
C7 3.1551 3.1810 2.5342 2.5408 1.3601 1.4630 4.2249 4.2494 3.4436 3.4742 2.0841 2.1628 1.0901
H8 1.0920 2.1047 2.1047 3.4710 3.4710 4.2249 4.2249 2.3466 2.3466 4.2463 4.2463 5.2853 5.2853
H9 2.1201 1.0889 3.4484 2.1542 4.2403 3.4436 4.2494 2.3466 4.2370 2.3742 5.2929 4.2420 5.3010
H10 2.1201 3.4484 1.0889 4.2403 2.1542 4.2494 3.4436 2.3466 4.2370 5.2929 2.3742 5.3010 4.2420
H11 3.4584 2.1431 4.2353 1.0915 4.2212 2.0841 3.4742 4.2463 2.3742 5.2929 5.2814 2.3287 4.2450
H12 3.4584 4.2353 2.1431 4.2212 1.0915 3.4742 2.0841 4.2463 5.2929 2.3742 5.2814 4.2450 2.3287
H13 4.2286 3.4663 4.2476 2.0905 3.4467 1.0901 2.1628 5.2853 4.2420 5.3010 2.3287 4.2450 2.3852
H14 4.2286 4.2476 3.4663 3.4467 2.0905 2.1628 1.0901 5.2853 5.3010 4.2420 4.2450 2.3287 2.3852
Maximum atom distance is 5.3010Å between atoms H9 and H14.
picture of cycloheptatrienyl radical
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 25.082 C1 C7 C6 76.594
C2 C1 C7 78.323 C2 C3 C4 26.426
C3 C4 C5 26.426 C4 C5 C6 24.846
C5 C6 C7 24.846
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 116.667 C1 C7 H14 168.384
C2 C1 H8 115.082 C2 C3 H10 141.750
C3 C2 H9 141.750 C3 C4 H11 165.835
C4 C3 H10 168.176 C4 C5 H12 167.739
C5 C4 H11 167.739 C5 C6 H13 139.868
C6 C5 H12 142.893 C6 C7 H14 115.022
C7 C1 H8 166.594 C7 C6 H13 115.022

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.