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Geometry for C6H4F2 (orthodifluorobenzene) 1A1 C2V

1910171554
InChI=1S/C6H4F2/c7-5-3-1-2-4-6(5)8/h1-4H INChIKey=GOYDNIKZWGIXJT-UHFFFAOYSA-N

BLYP/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7047 -0.5414   -0.5414 0.7047 0.0000
C2 0.0000 -0.7047 -0.5414   -0.5414 -0.7047 -0.0000
C3 0.0000 -1.4005 0.6745   0.6745 -1.4005 -0.0000
C4 0.0000 -0.7030 1.8931   1.8931 -0.7030 -0.0000
C5 0.0000 0.7030 1.8931   1.8931 0.7030 0.0000
C6 0.0000 1.4005 0.6745   0.6745 1.4005 0.0000
F7 0.0000 1.3804 -1.7374   -1.7374 1.3804 0.0000
F8 0.0000 -1.3804 -1.7374   -1.7374 -1.3804 -0.0000
H9 0.0000 -2.4890 0.6449   0.6449 -2.4890 -0.0000
H10 0.0000 -1.2536 2.8346   2.8346 -1.2536 -0.0000
H11 0.0000 1.2536 2.8346   2.8346 1.2536 0.0000
H12 0.0000 2.4890 0.6449   0.6449 2.4890 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 H9 H10 H11 H12
C1 1.4094 2.4311 2.8121 2.4344 1.4009 1.3737 2.4037 3.4069 3.9028 3.4203 2.1427
C2 1.4094 1.4009 2.4344 2.8121 2.4311 2.4037 1.3737 2.1427 3.4203 3.9028 3.4069
C3 2.4311 1.4009 1.4041 2.4310 2.8010 3.6811 2.4119 1.0889 2.1651 3.4221 3.8897
C4 2.8121 2.4344 1.4041 1.4059 2.4310 4.1857 3.6931 2.1790 1.0907 2.1713 3.4274
C5 2.4344 2.8121 2.4310 1.4059 1.4041 3.6931 4.1857 3.4274 2.1713 1.0907 2.1790
C6 1.4009 2.4311 2.8010 2.4310 1.4041 2.4119 3.6811 3.8897 3.4221 2.1651 1.0889
F7 1.3737 2.4037 3.6811 4.1857 3.6931 2.4119 2.7608 4.5440 5.2764 4.5737 2.6276
F8 2.4037 1.3737 2.4119 3.6931 4.1857 3.6811 2.7608 2.6276 4.5737 5.2764 4.5440
H9 3.4069 2.1427 1.0889 2.1790 3.4274 3.8897 4.5440 2.6276 2.5141 4.3361 4.9781
H10 3.9028 3.4203 2.1651 1.0907 2.1713 3.4221 5.2764 4.5737 2.5141 2.5073 4.3361
H11 3.4203 3.9028 3.4221 2.1713 1.0907 2.1651 4.5737 5.2764 4.3361 2.5073 2.5141
H12 2.1427 3.4069 3.8897 3.4274 2.1790 1.0889 2.6276 4.5440 4.9781 4.3361 2.5141
Maximum atom distance is 5.2764Å between atoms F7 and H10.
picture of orthodifluorobenzene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 119.782 C1 C2 F8 119.466
C1 C6 C5 120.430 C2 C1 C6 119.782
C2 C1 F7 119.466 C2 C3 C4 120.430
C3 C2 F8 120.752 C3 C4 C5 119.787
C4 C5 C6 119.787 C6 C1 F7 120.752
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C6 H12 118.228 C2 C3 H9 118.228
C3 C4 H10 119.890 C4 C3 H9 121.342
C4 C5 H11 120.323 C5 C4 H10 120.323
C5 C6 H12 121.342 C6 C5 H11 119.890

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