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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

M06-2X/STO-3G


Point group is C2v
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 1.6222
C2 0.0000 1.2660 1.0304
C3 0.0000 -1.2660 1.0304
C4 0.0000 1.5782 -0.3875
C5 0.0000 -1.5782 -0.3875
C6 0.0000 0.7373 -1.4539
C7 0.0000 -0.7373 -1.4539
H8 0.0000 0.0000 2.7199
H9 0.0000 2.1266 1.7034
H10 0.0000 -2.1266 1.7034
H11 0.0000 2.6511 -0.6146
H12 0.0000 -2.6511 -0.6146
H13 0.0000 1.1922 -2.4494
H14 0.0000 -1.1922 -2.4494
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14
C1 1.3975 1.3975 2.5553 2.5553 3.1633 3.1633 1.0977 2.1281 2.1281 3.4687 3.4687 4.2426 4.2426
C2 1.3975 2.5321 1.4518 3.1780 2.5400 3.1915 2.1112 1.0924 3.4587 2.1505 4.2485 3.4806 4.2606
C3 1.3975 2.5321 3.1780 1.4518 3.1915 2.5400 2.1112 3.4587 1.0924 4.2485 2.1505 4.2606 3.4806
C4 2.5553 1.4518 3.1780 3.1563 1.3581 2.5493 3.4851 2.1616 4.2540 1.0967 4.2354 2.0978 3.4535
C5 2.5553 3.1780 1.4518 3.1563 2.5493 1.3581 3.4851 4.2540 2.1616 4.2354 1.0967 3.4535 2.0978
C6 3.1633 2.5400 3.1915 1.3581 2.5493 1.4746 4.2384 3.4495 4.2627 2.0898 3.4909 1.0945 2.1712
C7 3.1633 3.1915 2.5400 2.5493 1.3581 1.4746 4.2384 4.2627 3.4495 3.4909 2.0898 2.1712 1.0945
H8 1.0977 2.1112 2.1112 3.4851 3.4851 4.2384 4.2384 2.3570 2.3570 4.2599 4.2599 5.3050 5.3050
H9 2.1281 1.0924 3.4587 2.1616 4.2540 3.4495 4.2627 2.3570 4.2531 2.3766 5.3103 4.2566 5.3160
H10 2.1281 3.4587 1.0924 4.2540 2.1616 4.2627 3.4495 2.3570 4.2531 5.3103 2.3766 5.3160 4.2566
H11 3.4687 2.1505 4.2485 1.0967 4.2354 2.0898 3.4909 4.2599 2.3766 5.3103 5.3023 2.3442 4.2589
H12 3.4687 4.2485 2.1505 4.2354 1.0967 3.4909 2.0898 4.2599 5.3103 2.3766 5.3023 4.2589 2.3442
H13 4.2426 3.4806 4.2606 2.0978 3.4535 1.0945 2.1712 5.3050 4.2566 5.3160 2.3442 4.2589 2.3844
H14 4.2426 4.2606 3.4806 3.4535 2.0978 2.1712 1.0945 5.3050 5.3160 4.2566 4.2589 2.3442 2.3844
Maximum atom distance is 5.3160Å 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.