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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

B2PLYP/6-31G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7202   0.7202 0.0000 0.0000
C2 0.0000 1.2079 0.0100   0.0100 0.0000 1.2079
C3 0.0000 -1.2079 0.0100   0.0100 0.0000 -1.2079
C4 0.0000 1.2188 -1.3873   -1.3873 0.0000 1.2188
C5 0.0000 -1.2188 -1.3873   -1.3873 0.0000 -1.2188
C6 0.0000 0.0000 -2.0829   -2.0829 0.0000 0.0000
F7 0.0000 0.0000 2.0903   2.0903 0.0000 0.0000
F8 0.0000 2.3861 0.7148   0.7148 0.0000 2.3861
F9 0.0000 -2.3861 0.7148   0.7148 0.0000 -2.3861
H10 0.0000 2.1705 -1.9038   -1.9038 0.0000 2.1705
H11 0.0000 -2.1705 -1.9038   -1.9038 0.0000 -2.1705
H12 0.0000 0.0000 -3.1665   -3.1665 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 F9 H10 H11 H12
C1 1.4012 1.4012 2.4345 2.4345 2.8031 1.3701 2.3861 2.3861 3.4054 3.4054 3.8867
C2 1.4012 2.4157 1.3973 2.8002 2.4164 2.4055 1.3730 3.6624 2.1422 3.8827 3.3984
C3 1.4012 2.4157 2.8002 1.3973 2.4164 2.4055 3.6624 1.3730 3.8827 2.1422 3.3984
C4 2.4345 1.3973 2.8002 2.4377 1.4034 3.6849 2.4044 4.1730 1.0828 3.4284 2.1567
C5 2.4345 2.8002 1.3973 2.4377 1.4034 3.6849 4.1730 2.4044 3.4284 1.0828 2.1567
C6 2.8031 2.4164 2.4164 1.4034 1.4034 4.1731 3.6770 3.6770 2.1778 2.1778 1.0836
F7 1.3701 2.4055 2.4055 3.6849 3.6849 4.1731 2.7542 2.7542 4.5458 4.5458 5.2568
F8 2.3861 1.3730 3.6624 2.4044 4.1730 3.6770 2.7542 4.7722 2.6275 5.2554 4.5561
F9 2.3861 3.6624 1.3730 4.1730 2.4044 3.6770 2.7542 4.7722 5.2554 2.6275 4.5561
H10 3.4054 2.1422 3.8827 1.0828 3.4284 2.1778 4.5458 2.6275 5.2554 4.3409 2.5110
H11 3.4054 3.8827 2.1422 3.4284 1.0828 2.1778 4.5458 5.2554 2.6275 4.3409 2.5110
H12 3.8867 3.3984 3.3984 2.1567 2.1567 1.0836 5.2568 4.5561 4.5561 2.5110 2.5110
Maximum atom distance is 5.2568Å 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 120.907 C1 C2 F8 118.657
C1 C3 C5 120.907 C1 C3 F9 118.657
C2 C1 C3 119.087 C2 C1 F7 120.456
C2 C4 C6 119.264 C3 C1 F7 120.456
C3 C5 C6 119.264 C4 C2 F8 120.437
C4 C6 C5 120.572 C5 C3 F9 120.437
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C4 H10 118.946 C3 C5 H11 118.946
C4 C6 H12 119.714 C5 C6 H12 119.714
C6 C4 H10 121.791 C6 C5 H11 121.791

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