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

MP3/6-31G*


Point group is C2v
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 1.6085
C2 0.0000 1.2529 1.0265
C3 0.0000 -1.2529 1.0265
C4 0.0000 1.5551 -0.3920
C5 0.0000 -1.5551 -0.3920
C6 0.0000 0.7189 -1.4380
C7 0.0000 -0.7189 -1.4380
H8 0.0000 0.0000 2.6983
H9 0.0000 2.1090 1.6943
H10 0.0000 -2.1090 1.6943
H11 0.0000 2.6190 -0.6241
H12 0.0000 -2.6190 -0.6241
H13 0.0000 1.1790 -2.4241
H14 0.0000 -1.1790 -2.4241
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14
C1 1.3815 1.3815 2.5338 2.5338 3.1302 3.1302 1.0897 2.1108 2.1108 3.4414 3.4414 4.2014 4.2014
C2 1.3815 2.5057 1.4503 3.1459 2.5216 3.1562 2.0891 1.0858 3.4276 2.1426 4.2090 3.4513 4.2214
C3 1.3815 2.5057 3.1459 1.4503 3.1562 2.5216 2.0891 3.4276 1.0858 4.2090 2.1426 4.2214 3.4513
C4 2.5338 1.4503 3.1459 3.1101 1.3391 2.5030 3.4594 2.1586 4.2164 1.0890 4.1805 2.0666 3.4065
C5 2.5338 3.1459 1.4503 3.1101 2.5030 1.3391 3.4594 4.2164 2.1586 4.1805 1.0890 3.4065 2.0666
C6 3.1302 2.5216 3.1562 1.3391 2.5030 1.4379 4.1983 3.4269 4.2200 2.0670 3.4357 1.0881 2.1388
C7 3.1302 3.1562 2.5216 2.5030 1.3391 1.4379 4.1983 4.2200 3.4269 3.4357 2.0670 2.1388 1.0881
H8 1.0897 2.0891 2.0891 3.4594 3.4594 4.1983 4.1983 2.3358 2.3358 4.2305 4.2305 5.2562 5.2562
H9 2.1108 1.0858 3.4276 2.1586 4.2164 3.4269 4.2200 2.3358 4.2181 2.3738 5.2658 4.2220 5.2699
H10 2.1108 3.4276 1.0858 4.2164 2.1586 4.2200 3.4269 2.3358 4.2181 5.2658 2.3738 5.2699 4.2220
H11 3.4414 2.1426 4.2090 1.0890 4.1805 2.0670 3.4357 4.2305 2.3738 5.2658 5.2380 2.3051 4.2029
H12 3.4414 4.2090 2.1426 4.1805 1.0890 3.4357 2.0670 4.2305 5.2658 2.3738 5.2380 4.2029 2.3051
H13 4.2014 3.4513 4.2214 2.0666 3.4065 1.0881 2.1388 5.2562 4.2220 5.2699 2.3051 4.2029 2.3580
H14 4.2014 4.2214 3.4513 3.4065 2.0666 2.1388 1.0881 5.2562 5.2699 4.2220 4.2029 2.3051 2.3580
Maximum atom distance is 5.2699Å 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.