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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

MP2/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7179   0.7179 0.0000 0.0000
C2 0.0000 1.2112 0.0117   0.0117 0.0000 1.2112
C3 0.0000 -1.2112 0.0117   0.0117 0.0000 -1.2112
C4 0.0000 1.2159 -1.3864   -1.3864 0.0000 1.2159
C5 0.0000 -1.2159 -1.3864   -1.3864 0.0000 -1.2159
C6 0.0000 0.0000 -2.0873   -2.0873 0.0000 0.0000
F7 0.0000 0.0000 2.0862   2.0862 0.0000 0.0000
F8 0.0000 2.3855 0.7176   0.7176 0.0000 2.3855
F9 0.0000 -2.3855 0.7176   0.7176 0.0000 -2.3855
H10 0.0000 2.1677 -1.9038   -1.9038 0.0000 2.1677
H11 0.0000 -2.1677 -1.9038   -1.9038 0.0000 -2.1677
H12 0.0000 0.0000 -3.1726   -3.1726 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 F9 H10 H11 H12
C1 1.4021 1.4021 2.4304 2.4304 2.8053 1.3682 2.3855 2.3855 3.4018 3.4018 3.8906
C2 1.4021 2.4224 1.3981 2.8010 2.4234 2.4022 1.3702 3.6653 2.1410 3.8840 3.4069
C3 1.4021 2.4224 2.8010 1.3981 2.4234 2.4022 3.6653 1.3702 3.8840 2.1410 3.4069
C4 2.4304 1.3981 2.8010 2.4319 1.4035 3.6793 2.4072 4.1710 1.0833 3.4230 2.1608
C5 2.4304 2.8010 1.3981 2.4319 1.4035 3.6793 4.1710 2.4072 3.4230 1.0833 2.1608
C6 2.8053 2.4234 2.4234 1.4035 1.4035 4.1735 3.6822 3.6822 2.1754 2.1754 1.0853
F7 1.3682 2.4022 2.4022 3.6793 3.6793 4.1735 2.7502 2.7502 4.5408 4.5408 5.2588
F8 2.3855 1.3702 3.6653 2.4072 4.1710 3.6822 2.7502 4.7710 2.6304 5.2539 4.5634
F9 2.3855 3.6653 1.3702 4.1710 2.4072 3.6822 2.7502 4.7710 5.2539 2.6304 4.5634
H10 3.4018 2.1410 3.8840 1.0833 3.4230 2.1754 4.5408 2.6304 5.2539 4.3354 2.5117
H11 3.4018 3.8840 2.1410 3.4230 1.0833 2.1754 4.5408 5.2539 2.6304 4.3354 2.5117
H12 3.8906 3.4069 3.4069 2.1608 2.1608 1.0853 5.2588 4.5634 4.5634 2.5117 2.5117
Maximum atom distance is 5.2588Å 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 120.442 C1 C2 F8 118.742
C1 C3 C5 120.442 C1 C3 F9 118.742
C2 C1 C3 119.506 C2 C1 F7 120.247
C2 C4 C6 119.767 C3 C1 F7 120.247
C3 C5 C6 119.767 C4 C2 F8 120.817
C4 C6 C5 120.076 C5 C3 F9 120.817
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C4 H10 118.724 C3 C5 H11 118.724
C4 C6 H12 119.962 C5 C6 H12 119.962
C6 C4 H10 121.509 C6 C5 H11 121.509

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