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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

HF/6-31G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7097   0.7097 0.0000 0.0000
C2 0.0000 1.1896 0.0105   0.0105 0.0000 1.1896
C3 0.0000 -1.1896 0.0105   0.0105 0.0000 -1.1896
C4 0.0000 1.2045 -1.3686   -1.3686 0.0000 1.2045
C5 0.0000 -1.2045 -1.3686   -1.3686 0.0000 -1.2045
C6 0.0000 0.0000 -2.0566   -2.0566 0.0000 0.0000
F7 0.0000 0.0000 2.0633   2.0633 0.0000 0.0000
F8 0.0000 2.3545 0.7051   0.7051 0.0000 2.3545
F9 0.0000 -2.3545 0.7051   0.7051 0.0000 -2.3545
H10 0.0000 2.1456 -1.8777   -1.8777 0.0000 2.1456
H11 0.0000 -2.1456 -1.8777   -1.8777 0.0000 -2.1456
H12 0.0000 0.0000 -3.1274   -3.1274 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 F9 H10 H11 H12
C1 1.3798 1.3798 2.4020 2.4020 2.7662 1.3536 2.3545 2.3545 3.3612 3.3612 3.8371
C2 1.3798 2.3791 1.3791 2.7628 2.3849 2.3726 1.3563 3.6114 2.1164 3.8325 3.3558
C3 1.3798 2.3791 2.7628 1.3791 2.3849 2.3726 3.6114 1.3563 3.8325 2.1164 3.3558
C4 2.4020 1.3791 2.7628 2.4089 1.3871 3.6371 2.3712 4.1190 1.0700 3.3885 2.1317
C5 2.4020 2.7628 1.3791 2.4089 1.3871 3.6371 4.1190 2.3712 3.3885 1.0700 2.1317
C6 2.7662 2.3849 2.3849 1.3871 1.3871 4.1199 3.6291 3.6291 2.1530 2.1530 1.0708
F7 1.3536 2.3726 2.3726 3.6371 3.6371 4.1199 2.7181 2.7181 4.4871 4.4871 5.1907
F8 2.3545 1.3563 3.6114 2.3712 4.1190 3.6291 2.7181 4.7089 2.5912 5.1885 4.4979
F9 2.3545 3.6114 1.3563 4.1190 2.3712 3.6291 2.7181 4.7089 5.1885 2.5912 4.4979
H10 3.3612 2.1164 3.8325 1.0700 3.3885 2.1530 4.4871 2.5912 5.1885 4.2911 2.4830
H11 3.3612 3.8325 2.1164 3.3885 1.0700 2.1530 4.4871 5.1885 2.5912 4.2911 2.4830
H12 3.8371 3.3558 3.3558 2.1317 2.1317 1.0708 5.1907 4.4979 4.4979 2.4830 2.4830
Maximum atom distance is 5.1907Å between atoms F7 and H12.
picture of Benzene trifluoride 123
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 121.066 C1 C2 F8 118.746
C1 C3 C5 121.066 C1 C3 F9 118.746
C2 C1 C3 119.106 C2 C1 F7 120.447
C2 C4 C6 119.116 C3 C1 F7 120.447
C3 C5 C6 119.116 C4 C2 F8 120.188
C4 C6 C5 120.530 C5 C3 F9 120.188
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C4 H10 119.031 C3 C5 H11 119.031
C4 C6 H12 119.735 C5 C6 H12 119.735
C6 C4 H10 121.854 C6 C5 H11 121.854

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