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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

PBEPBE/cc-pVDZ


Point group is C2v
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 1.6205
C2 0.0000 1.2723 1.0280
C3 0.0000 -1.2723 1.0280
C4 0.0000 1.5796 -0.3781
C5 0.0000 -1.5796 -0.3781
C6 0.0000 0.7283 -1.4601
C7 0.0000 -0.7283 -1.4601
H8 0.0000 0.0000 2.7245
H9 0.0000 2.1344 1.7109
H10 0.0000 -2.1344 1.7109
H11 0.0000 2.6566 -0.6174
H12 0.0000 -2.6566 -0.6174
H13 0.0000 1.1992 -2.4557
H14 0.0000 -1.1992 -2.4557
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14
C1 1.4035 1.4035 2.5474 2.5474 3.1655 3.1655 1.1040 2.1364 2.1364 3.4736 3.4736 4.2489 4.2489
C2 1.4035 2.5446 1.4393 3.1797 2.5469 3.1927 2.1206 1.0998 3.4745 2.1503 4.2595 3.4845 4.2714
C3 1.4035 2.5446 3.1797 1.4393 3.1927 2.5469 2.1206 3.4745 1.0998 4.2595 2.1503 4.2714 3.4845
C4 2.5474 1.4393 3.1797 3.1592 1.3768 2.5490 3.4815 2.1614 4.2612 1.1033 4.2429 2.1122 3.4697
C5 2.5474 3.1797 1.4393 3.1592 2.5490 1.3768 3.4815 4.2612 2.1614 4.2429 1.1033 3.4697 2.1122
C6 3.1655 2.5469 3.1927 1.3768 2.5490 1.4567 4.2475 3.4688 4.2721 2.1044 3.4882 1.1013 2.1695
C7 3.1655 3.1927 2.5469 2.5490 1.3768 1.4567 4.2475 4.2721 3.4688 3.4882 2.1044 2.1695 1.1013
H8 1.1040 2.1206 2.1206 3.4815 3.4815 4.2475 4.2475 2.3629 2.3629 4.2692 4.2692 5.3172 5.3172
H9 2.1364 1.0998 3.4745 2.1614 4.2612 3.4688 4.2721 2.3629 4.2689 2.3862 5.3268 4.2703 5.3362
H10 2.1364 3.4745 1.0998 4.2612 2.1614 4.2721 3.4688 2.3629 4.2689 5.3268 2.3862 5.3362 4.2703
H11 3.4736 2.1503 4.2595 1.1033 4.2429 2.1044 3.4882 4.2692 2.3862 5.3268 5.3132 2.3459 4.2716
H12 3.4736 4.2595 2.1503 4.2429 1.1033 3.4882 2.1044 4.2692 5.3268 2.3862 5.3132 4.2716 2.3459
H13 4.2489 3.4845 4.2714 2.1122 3.4697 1.1013 2.1695 5.3172 4.2703 5.3362 2.3459 4.2716 2.3985
H14 4.2489 4.2714 3.4845 3.4697 2.1122 2.1695 1.1013 5.3172 5.3362 4.2703 4.2716 2.3459 2.3985
Maximum atom distance is 5.3362Å 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.