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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

MP2/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7234   0.7234 0.0000 0.0000
C2 0.0000 1.1998 0.0172   0.0172 0.0000 1.1998
C3 0.0000 -1.1998 0.0172   0.0172 0.0000 -1.1998
C4 0.0000 1.2120 -1.3707   -1.3707 0.0000 1.2120
C5 0.0000 -1.2120 -1.3707   -1.3707 0.0000 -1.2120
C6 0.0000 0.0000 -2.0600   -2.0600 0.0000 0.0000
F7 0.0000 0.0000 2.0491   2.0491 0.0000 0.0000
F8 0.0000 2.3361 0.7073   0.7073 0.0000 2.3361
F9 0.0000 -2.3361 0.7073   0.7073 0.0000 -2.3361
H10 0.0000 2.1648 -1.8843   -1.8843 0.0000 2.1648
H11 0.0000 -2.1648 -1.8843   -1.8843 0.0000 -2.1648
H12 0.0000 0.0000 -3.1430   -3.1430 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 F9 H10 H11 H12
C1 1.3922 1.3922 2.4195 2.4195 2.7833 1.3257 2.3361 2.3361 3.3892 3.3892 3.8664
C2 1.3922 2.3996 1.3880 2.7826 2.3988 2.3597 1.3294 3.6025 2.1324 3.8647 3.3803
C3 1.3922 2.3996 2.7826 1.3880 2.3988 2.3597 3.6025 1.3294 3.8647 2.1324 3.3803
C4 2.4195 1.3880 2.7826 2.4240 1.3943 3.6282 2.3625 4.1118 1.0824 3.4157 2.1471
C5 2.4195 2.7826 1.3880 2.4240 1.3943 3.6282 4.1118 2.3625 3.4157 1.0824 2.1471
C6 2.7833 2.3988 2.3988 1.3943 1.3943 4.1090 3.6214 3.6214 2.1719 2.1719 1.0831
F7 1.3257 2.3597 2.3597 3.6282 3.6282 4.1090 2.6940 2.6940 4.4898 4.4898 5.1921
F8 2.3361 1.3294 3.6025 2.3625 4.1118 3.6214 2.6940 4.6721 2.5973 5.1937 4.5035
F9 2.3361 3.6025 1.3294 4.1118 2.3625 3.6214 2.6940 4.6721 5.1937 2.5973 4.5035
H10 3.3892 2.1324 3.8647 1.0824 3.4157 2.1719 4.4898 2.5973 5.1937 4.3296 2.5041
H11 3.3892 3.8647 2.1324 3.4157 1.0824 2.1719 4.4898 5.1937 2.5973 4.3296 2.5041
H12 3.8664 3.3803 3.3803 2.1471 2.1471 1.0831 5.1921 4.5035 4.5035 2.5041 2.5041
Maximum atom distance is 5.1937Å 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 120.984 C1 C2 F8 118.251
C1 C3 C5 120.984 C1 C3 F9 118.251
C2 C1 C3 119.042 C2 C1 F7 120.479
C2 C4 C6 119.121 C3 C1 F7 120.479
C3 C5 C6 119.121 C4 C2 F8 120.765
C4 C6 C5 120.747 C5 C3 F9 120.765
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C4 H10 118.835 C3 C5 H11 118.835
C4 C6 H12 119.627 C5 C6 H12 119.627
C6 C4 H10 122.044 C6 C5 H11 122.044

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