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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

HSEh1PBE/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 0.7143   0.7143 0.0000 0.0000
C2 0.0000 1.2012 0.0124   0.0124 0.0000 1.2012
C3 0.0000 -1.2012 0.0124   0.0124 0.0000 -1.2012
C4 0.0000 1.2054 -1.3738   -1.3738 0.0000 1.2054
C5 0.0000 -1.2054 -1.3738   -1.3738 0.0000 -1.2054
C6 0.0000 0.0000 -2.0677   -2.0677 0.0000 0.0000
F7 0.0000 0.0000 2.0676   2.0676 0.0000 0.0000
F8 0.0000 2.3629 0.7100   0.7100 0.0000 2.3629
F9 0.0000 -2.3629 0.7100   0.7100 0.0000 -2.3629
H10 0.0000 2.1555 -1.8899   -1.8899 0.0000 2.1555
H11 0.0000 -2.1555 -1.8899   -1.8899 0.0000 -2.1555
H12 0.0000 0.0000 -3.1509   -3.1509 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 F9 H10 H11 H12
C1 1.3912 1.3912 2.4111 2.4111 2.7820 1.3533 2.3629 2.3629 3.3804 3.3804 3.8652
C2 1.3912 2.4023 1.3863 2.7773 2.4021 2.3804 1.3551 3.6317 2.1282 3.8582 3.3837
C3 1.3912 2.4023 2.7773 1.3863 2.4021 2.3804 3.6317 1.3551 3.8582 2.1282 3.3837
C4 2.4111 1.3863 2.7773 2.4109 1.3909 3.6464 2.3838 4.1323 1.0811 3.4003 2.1474
C5 2.4111 2.7773 1.3863 2.4109 1.3909 3.6464 4.1323 2.3838 3.4003 1.0811 2.1474
C6 2.7820 2.4021 2.4021 1.3909 1.3909 4.1353 3.6468 3.6468 2.1628 2.1628 1.0832
F7 1.3533 2.3804 2.3804 3.6464 3.6464 4.1353 2.7252 2.7252 4.5064 4.5064 5.2185
F8 2.3629 1.3551 3.6317 2.3838 4.1323 3.6468 2.7252 4.7259 2.6081 5.2130 4.5266
F9 2.3629 3.6317 1.3551 4.1323 2.3838 3.6468 2.7252 4.7259 5.2130 2.6081 4.5266
H10 3.3804 2.1282 3.8582 1.0811 3.4003 2.1628 4.5064 2.6081 5.2130 4.3109 2.4973
H11 3.3804 3.8582 2.1282 3.4003 1.0811 2.1628 4.5064 5.2130 2.6081 4.3109 2.4973
H12 3.8652 3.3837 3.3837 2.1474 2.1474 1.0832 5.2185 4.5266 4.5266 2.4973 2.4973
Maximum atom distance is 5.2185Å 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 120.474 C1 C2 F8 118.720
C1 C3 C5 120.474 C1 C3 F9 118.720
C2 C1 C3 119.405 C2 C1 F7 120.297
C2 C4 C6 119.749 C3 C1 F7 120.297
C3 C5 C6 119.749 C4 C2 F8 120.806
C4 C6 C5 120.147 C5 C3 F9 120.806
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C4 H10 118.686 C3 C5 H11 118.686
C4 C6 H12 119.926 C5 C6 H12 119.926
C6 C4 H10 121.565 C6 C5 H11 121.565

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