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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

MP2=FULL/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6991 -0.5424   -0.5424 0.6991 -0.0000
C2 0.0000 -0.6991 -0.5424   -0.5424 -0.6991 0.0000
C3 0.0000 -1.4032 0.6625   0.6625 -1.4032 0.0000
C4 0.0000 -0.7021 1.8786   1.8786 -0.7021 0.0000
C5 0.0000 0.7021 1.8786   1.8786 0.7021 -0.0000
C6 0.0000 1.4032 0.6625   0.6625 1.4032 -0.0000
F7 0.0000 1.3562 -1.7157   -1.7157 1.3562 -0.0000
F8 0.0000 -1.3562 -1.7157   -1.7157 -1.3562 0.0000
H9 0.0000 -2.4949 0.6277   0.6277 -2.4949 0.0000
H10 0.0000 -1.2545 2.8212   2.8212 -1.2545 0.0000
H11 0.0000 1.2545 2.8212   2.8212 1.2545 -0.0000
H12 0.0000 2.4949 0.6277   0.6277 2.4949 -0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 H9 H10 H11 H12
C1 1.3983 2.4232 2.7973 2.4210 1.3955 1.3448 2.3667 3.4017 3.8898 3.4092 2.1433
C2 1.3983 1.3955 2.4210 2.7973 2.4232 2.3667 1.3448 2.1433 3.4092 3.8898 3.4017
C3 2.4232 1.3955 1.4037 2.4313 2.8065 3.6429 2.3787 1.0923 2.1638 3.4240 3.8983
C4 2.7973 2.4210 1.4037 1.4043 2.4313 4.1420 3.6533 2.1860 1.0926 2.1719 3.4331
C5 2.4210 2.7973 2.4313 1.4043 1.4037 3.6533 4.1420 3.4331 2.1719 1.0926 2.1860
C6 1.3955 2.4232 2.8065 2.4313 1.4037 2.3787 3.6429 3.8983 3.4240 2.1638 1.0923
F7 1.3448 2.3667 3.6429 4.1420 3.6533 2.3787 2.7124 4.5081 5.2345 4.5381 2.6054
F8 2.3667 1.3448 2.3787 3.6533 4.1420 3.6429 2.7124 2.6054 4.5381 5.2345 4.5081
H9 3.4017 2.1433 1.0923 2.1860 3.4331 3.8983 4.5081 2.6054 2.5199 4.3440 4.9899
H10 3.8898 3.4092 2.1638 1.0926 2.1719 3.4240 5.2345 4.5381 2.5199 2.5091 4.3440
H11 3.4092 3.8898 3.4240 2.1719 1.0926 2.1638 4.5381 5.2345 4.3440 2.5091 2.5199
H12 2.1433 3.4017 3.8983 3.4331 2.1860 1.0923 2.6054 4.5081 4.9899 4.3440 2.5199
Maximum atom distance is 5.2345Å 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 120.299 C1 C2 F8 119.249
C1 C6 C5 119.736 C2 C1 C6 120.299
C2 C1 F7 119.249 C2 C3 C4 119.736
C3 C2 F8 120.452 C3 C4 C5 119.965
C4 C5 C6 119.965 C6 C1 F7 120.452
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C6 H12 118.472 C2 C3 H9 118.472
C3 C4 H10 119.665 C4 C3 H9 121.792
C4 C5 H11 120.370 C5 C4 H10 120.370
C5 C6 H12 121.792 C6 C5 H11 119.665

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