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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

B3PW91/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7230   0.7230 0.0000 0.0000
C2 0.0000 1.1972 0.0164   0.0164 0.0000 1.1972
C3 0.0000 -1.1972 0.0164   0.0164 0.0000 -1.1972
C4 0.0000 1.2081 -1.3678   -1.3678 0.0000 1.2081
C5 0.0000 -1.2081 -1.3678   -1.3678 0.0000 -1.2081
C6 0.0000 0.0000 -2.0537   -2.0537 0.0000 0.0000
F7 0.0000 0.0000 2.0527   2.0527 0.0000 0.0000
F8 0.0000 2.3407 0.7019   0.7019 0.0000 2.3407
F9 0.0000 -2.3407 0.7019   0.7019 0.0000 -2.3407
H10 0.0000 2.1593 -1.8851   -1.8851 0.0000 2.1593
H11 0.0000 -2.1593 -1.8851   -1.8851 0.0000 -2.1593
H12 0.0000 0.0000 -3.1368   -3.1368 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 F9 H10 H11 H12
C1 1.3901 1.3901 2.4148 2.4148 2.7767 1.3296 2.3408 2.3408 3.3860 3.3860 3.8598
C2 1.3901 2.3943 1.3843 2.7752 2.3913 2.3621 1.3333 3.6037 2.1311 3.8577 3.3728
C3 1.3901 2.3943 2.7752 1.3843 2.3913 2.3621 3.6037 1.3333 3.8577 2.1311 3.3728
C4 2.4148 1.3843 2.7752 2.4163 1.3892 3.6276 2.3593 4.1083 1.0827 3.4070 2.1421
C5 2.4148 2.7752 1.3843 2.4163 1.3892 3.6276 4.1083 2.3593 3.4070 1.0827 2.1421
C6 2.7767 2.3913 2.3913 1.3892 1.3892 4.1064 3.6156 3.6156 2.1659 2.1659 1.0831
F7 1.3296 2.3621 2.3621 3.6276 3.6276 4.1064 2.7025 2.7025 4.4910 4.4910 5.1895
F8 2.3408 1.3333 3.6037 2.3593 4.1083 3.6156 2.7025 4.6815 2.5933 5.1907 4.4960
F9 2.3408 3.6037 1.3333 4.1083 2.3593 3.6156 2.7025 4.6815 5.1907 2.5933 4.4960
H10 3.3860 2.1311 3.8577 1.0827 3.4070 2.1659 4.4910 2.5933 5.1907 4.3187 2.4959
H11 3.3860 3.8577 2.1311 3.4070 1.0827 2.1659 4.4910 5.1907 2.5933 4.3187 2.4959
H12 3.8598 3.3728 3.3728 2.1421 2.1421 1.0831 5.1895 4.4960 4.4960 2.4959 2.4959
Maximum atom distance is 5.1907Å 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 121.007 C1 C2 F8 118.509
C1 C3 C5 121.007 C1 C3 F9 118.509
C2 C1 C3 118.896 C2 C1 F7 120.552
C2 C4 C6 119.128 C3 C1 F7 120.552
C3 C5 C6 119.128 C4 C2 F8 120.484
C4 C6 C5 120.834 C5 C3 F9 120.484
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C4 H10 118.992 C3 C5 H11 118.992
C4 C6 H12 119.583 C5 C6 H12 119.583
C6 C4 H10 121.880 C6 C5 H11 121.880

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