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

PBEPBEultrafine/cc-pVTZ


Point group is C2v
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 1.6125
C2 0.0000 1.2657 1.0231
C3 0.0000 -1.2657 1.0231
C4 0.0000 1.5718 -0.3768
C5 0.0000 -1.5718 -0.3768
C6 0.0000 0.7255 -1.4526
C7 0.0000 -0.7255 -1.4526
H8 0.0000 0.0000 2.7074
H9 0.0000 2.1206 1.7006
H10 0.0000 -2.1206 1.7006
H11 0.0000 2.6398 -0.6143
H12 0.0000 -2.6398 -0.6143
H13 0.0000 1.1927 -2.4399
H14 0.0000 -1.1927 -2.4399
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14
C1 1.3962 1.3962 2.5354 2.5354 3.1498 3.1498 1.0949 2.1225 2.1225 3.4536 3.4536 4.2243 4.2243
C2 1.3962 2.5314 1.4330 3.1641 2.5340 3.1771 2.1069 1.0908 3.4534 2.1376 4.2349 3.4638 4.2469
C3 1.3962 2.5314 3.1641 1.4330 3.1771 2.5340 2.1069 3.4534 1.0908 4.2349 2.1376 4.2469 3.4638
C4 2.5354 1.4330 3.1641 3.1437 1.3688 2.5367 3.4617 2.1487 4.2367 1.0941 4.2184 2.0976 3.4494
C5 2.5354 3.1641 1.4330 3.1437 2.5367 1.3688 3.4617 4.2367 2.1487 4.2184 1.0941 3.4494 2.0976
C6 3.1498 2.5340 3.1771 1.3688 2.5367 1.4509 4.2228 3.4480 4.2477 2.0899 3.4681 1.0922 2.1573
C7 3.1498 3.1771 2.5340 2.5367 1.3688 1.4509 4.2228 4.2477 3.4480 3.4681 2.0899 2.1573 1.0922
H8 1.0949 2.1069 2.1069 3.4617 3.4617 4.2228 4.2228 2.3475 2.3475 4.2430 4.2430 5.2837 5.2837
H9 2.1225 1.0908 3.4534 2.1487 4.2367 3.4480 4.2477 2.3475 4.2413 2.3724 5.2935 4.2431 5.3029
H10 2.1225 3.4534 1.0908 4.2367 2.1487 4.2477 3.4480 2.3475 4.2413 5.2935 2.3724 5.3029 4.2431
H11 3.4536 2.1376 4.2349 1.0941 4.2184 2.0899 3.4681 4.2430 2.3724 5.2935 5.2797 2.3296 4.2451
H12 3.4536 4.2349 2.1376 4.2184 1.0941 3.4681 2.0899 4.2430 5.2935 2.3724 5.2797 4.2451 2.3296
H13 4.2243 3.4638 4.2469 2.0976 3.4494 1.0922 2.1573 5.2837 4.2431 5.3029 2.3296 4.2451 2.3853
H14 4.2243 4.2469 3.4638 3.4494 2.0976 2.1573 1.0922 5.2837 5.3029 4.2431 4.2451 2.3296 2.3853
Maximum atom distance is 5.3029Å 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.