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Geometry for C6H3F3 (Benzene trifluoride 123) 1A1 C2V

1910171554
InChI=1S/C6H3F3/c7-4-2-1-3-5(8)6(4)9/h1-3H INChIKey=AJKNNUJQFALRIK-UHFFFAOYSA-N

TPSSh/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7251   0.7251 0.0000 0.0000
C2 0.0000 1.2017 0.0169   0.0169 0.0000 1.2017
C3 0.0000 -1.2017 0.0169   0.0169 0.0000 -1.2017
C4 0.0000 1.2132 -1.3733   -1.3733 0.0000 1.2132
C5 0.0000 -1.2132 -1.3733   -1.3733 0.0000 -1.2132
C6 0.0000 0.0000 -2.0622   -2.0622 0.0000 0.0000
F7 0.0000 0.0000 2.0553   2.0553 0.0000 0.0000
F8 0.0000 2.3420 0.7071   0.7071 0.0000 2.3420
F9 0.0000 -2.3420 0.7071   0.7071 0.0000 -2.3420
H10 0.0000 2.1660 -1.8894   -1.8894 0.0000 2.1660
H11 0.0000 -2.1660 -1.8894   -1.8894 0.0000 -2.1660
H12 0.0000 0.0000 -3.1466   -3.1466 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 F9 H10 H11 H12
C1 1.3948 1.3948 2.4239 2.4239 2.7873 1.3302 2.3421 2.3421 3.3952 3.3952 3.8717
C2 1.3948 2.4033 1.3903 2.7864 2.4014 2.3662 1.3330 3.6103 2.1364 3.8698 3.3841
C3 1.3948 2.4033 2.7864 1.3903 2.4014 2.3662 3.6103 1.3330 3.8698 2.1364 3.3841
C4 2.4239 1.3903 2.7864 2.4263 1.3951 3.6369 2.3670 4.1192 1.0836 3.4183 2.1485
C5 2.4239 2.7864 1.3903 2.4263 1.3951 3.6369 4.1192 2.3670 3.4183 1.0836 2.1485
C6 2.7873 2.4014 2.4014 1.3951 1.3951 4.1175 3.6269 3.6269 2.1729 2.1729 1.0844
F7 1.3302 2.3662 2.3662 3.6369 3.6369 4.1175 2.7024 2.7024 4.5003 4.5003 5.2019
F8 2.3421 1.3330 3.6103 2.3670 4.1192 3.6269 2.7024 4.6841 2.6025 5.2023 4.5096
F9 2.3421 3.6103 1.3330 4.1192 2.3670 3.6269 2.7024 4.6841 5.2023 2.6025 4.5096
H10 3.3952 2.1364 3.8698 1.0836 3.4183 2.1729 4.5003 2.6025 5.2023 4.3320 2.5044
H11 3.3952 3.8698 2.1364 3.4183 1.0836 2.1729 4.5003 5.2023 2.6025 4.3320 2.5044
H12 3.8717 3.3841 3.3841 2.1485 2.1485 1.0844 5.2019 4.5096 4.5096 2.5044 2.5044
Maximum atom distance is 5.2023Å between atoms F8 and H11.
picture of Benzene trifluoride 123
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 120.986 C1 C2 F8 118.305
C1 C3 C5 120.986 C1 C3 F9 118.305
C2 C1 C3 118.975 C2 C1 F7 120.512
C2 C4 C6 119.116 C3 C1 F7 120.512
C3 C5 C6 119.116 C4 C2 F8 120.709
C4 C6 C5 120.821 C5 C3 F9 120.709
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C4 H10 118.915 C3 C5 H11 118.915
C4 C6 H12 119.590 C5 C6 H12 119.590
C6 C4 H10 121.969 C6 C5 H11 121.969

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