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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/STO-3G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7518   0.7518 0.0000 0.0000
C2 0.0000 1.2417 0.0179   0.0179 0.0000 1.2417
C3 0.0000 -1.2417 0.0179   0.0179 0.0000 -1.2417
C4 0.0000 1.2276 -1.4072   -1.4072 0.0000 1.2276
C5 0.0000 -1.2276 -1.4072   -1.4072 0.0000 -1.2276
C6 0.0000 0.0000 -2.1027   -2.1027 0.0000 0.0000
F7 0.0000 0.0000 2.1240   2.1240 0.0000 0.0000
F8 0.0000 2.4264 0.7085   0.7085 0.0000 2.4264
F9 0.0000 -2.4264 0.7085   0.7085 0.0000 -2.4264
H10 0.0000 2.1841 -1.9452   -1.9452 0.0000 2.1841
H11 0.0000 -2.1841 -1.9452   -1.9452 0.0000 -2.1841
H12 0.0000 0.0000 -3.2019   -3.2019 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 F9 H10 H11 H12
C1 1.4423 1.4423 2.4836 2.4836 2.8544 1.3723 2.4268 2.4268 3.4704 3.4704 3.9537
C2 1.4423 2.4833 1.4252 2.8510 2.4573 2.4449 1.3713 3.7325 2.1776 3.9484 3.4509
C3 1.4423 2.4833 2.8510 1.4252 2.4573 2.4449 3.7325 1.3713 3.9484 2.1776 3.4509
C4 2.4836 1.4252 2.8510 2.4552 1.4109 3.7385 2.4318 4.2223 1.0974 3.4539 2.1744
C5 2.4836 2.8510 1.4252 2.4552 1.4109 3.7385 4.2223 2.4318 3.4539 1.0974 2.1744
C6 2.8544 2.4573 2.4573 1.4109 1.4109 4.2267 3.7135 3.7135 2.1898 2.1898 1.0993
F7 1.3723 2.4449 2.4449 3.7385 3.7385 4.2267 2.8091 2.8091 4.6183 4.6183 5.3259
F8 2.4268 1.3713 3.7325 2.4318 4.2223 3.7135 2.8091 4.8528 2.6647 5.3197 4.6021
F9 2.4268 3.7325 1.3713 4.2223 2.4318 3.7135 2.8091 4.8528 5.3197 2.6647 4.6021
H10 3.4704 2.1776 3.9484 1.0974 3.4539 2.1898 4.6183 2.6647 5.3197 4.3683 2.5199
H11 3.4704 3.9484 2.1776 3.4539 1.0974 2.1898 4.6183 5.3197 2.6647 4.3683 2.5199
H12 3.9537 3.4509 3.4509 2.1744 2.1744 1.0993 5.3259 4.6021 4.6021 2.5199 2.5199
Maximum atom distance is 5.3259Å 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 120.018 C1 C2 F8 119.178
C1 C3 C5 120.018 C1 C3 F9 119.178
C2 C1 C3 118.832 C2 C1 F7 120.584
C2 C4 C6 120.097 C3 C1 F7 120.584
C3 C5 C6 120.097 C4 C2 F8 120.804
C4 C6 C5 120.936 C5 C3 F9 120.804
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C4 H10 118.788 C3 C5 H11 118.788
C4 C6 H12 119.532 C5 C6 H12 119.532
C6 C4 H10 121.115 C6 C5 H11 121.115

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