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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

MP4=FULL/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7297   0.7297 0.0000 0.0000
C2 0.0000 1.2101 0.0168   0.0168 0.0000 1.2101
C3 0.0000 -1.2101 0.0168   0.0168 0.0000 -1.2101
C4 0.0000 1.2235 -1.3845   -1.3845 0.0000 1.2235
C5 0.0000 -1.2235 -1.3845   -1.3845 0.0000 -1.2235
C6 0.0000 0.0000 -2.0815   -2.0815 0.0000 0.0000
F7 0.0000 0.0000 2.0733   2.0733 0.0000 0.0000
F8 0.0000 2.3629 0.7138   0.7138 0.0000 2.3629
F9 0.0000 -2.3629 0.7138   0.7138 0.0000 -2.3629
H10 0.0000 2.1870 -1.9039   -1.9039 0.0000 2.1870
H11 0.0000 -2.1870 -1.9039   -1.9039 0.0000 -2.1870
H12 0.0000 0.0000 -3.1766   -3.1766 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 F9 H10 H11 H12
C1 1.4045 1.4045 2.4427 2.4427 2.8112 1.3436 2.3629 2.3629 3.4232 3.4232 3.9063
C2 1.4045 2.4202 1.4013 2.8082 2.4222 2.3861 1.3471 3.6403 2.1548 3.9024 3.4150
C3 1.4045 2.4202 2.8082 1.4013 2.4222 2.3861 3.6403 1.3471 3.9024 2.1548 3.4150
C4 2.4427 1.4013 2.8082 2.4471 1.4081 3.6679 2.3877 4.1551 1.0945 3.4498 2.1699
C5 2.4427 2.8082 1.4013 2.4471 1.4081 3.6679 4.1551 2.3877 3.4498 1.0945 2.1699
C6 2.8112 2.4222 2.4222 1.4081 1.4081 4.1548 3.6602 3.6602 2.1942 2.1942 1.0951
F7 1.3436 2.3861 2.3861 3.6679 3.6679 4.1548 2.7260 2.7260 4.5388 4.5388 5.2499
F8 2.3629 1.3471 3.6403 2.3877 4.1551 3.6602 2.7260 4.7257 2.6236 5.2491 4.5518
F9 2.3629 3.6403 1.3471 4.1551 2.3877 3.6602 2.7260 4.7257 5.2491 2.6236 4.5518
H10 3.4232 2.1548 3.9024 1.0945 3.4498 2.1942 4.5388 2.6236 5.2491 4.3740 2.5304
H11 3.4232 3.9024 2.1548 3.4498 1.0945 2.1942 4.5388 5.2491 2.6236 4.3740 2.5304
H12 3.9063 3.4150 3.4150 2.1699 2.1699 1.0951 5.2499 4.5518 4.5518 2.5304 2.5304
Maximum atom distance is 5.2499Å 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 121.051 C1 C2 F8 118.335
C1 C3 C5 121.051 C1 C3 F9 118.335
C2 C1 C3 118.994 C2 C1 F7 120.503
C2 C4 C6 119.121 C3 C1 F7 120.503
C3 C5 C6 119.121 C4 C2 F8 120.613
C4 C6 C5 120.661 C5 C3 F9 120.613
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C4 H10 118.876 C3 C5 H11 118.876
C4 C6 H12 119.670 C5 C6 H12 119.670
C6 C4 H10 122.003 C6 C5 H11 122.003

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