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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

HF/6-311G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6834 -0.5306   -0.5306 0.6834 0.0000
C2 0.0000 -0.6834 -0.5306   -0.5306 -0.6834 -0.0000
C3 0.0000 -1.3823 0.6484   0.6484 -1.3823 -0.0000
C4 0.0000 -0.6913 1.8440   1.8440 -0.6913 -0.0000
C5 0.0000 0.6913 1.8440   1.8440 0.6913 0.0000
C6 0.0000 1.3823 0.6484   0.6484 1.3823 0.0000
F7 0.0000 1.3307 -1.6839   -1.6839 1.3307 0.0000
F8 0.0000 -1.3307 -1.6839   -1.6839 -1.3307 -0.0000
H9 0.0000 -2.4538 0.6141   0.6141 -2.4538 -0.0000
H10 0.0000 -1.2331 2.7695   2.7695 -1.2331 -0.0000
H11 0.0000 1.2331 2.7695   2.7695 1.2331 0.0000
H12 0.0000 2.4538 0.6141   0.6141 2.4538 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 H9 H10 H11 H12
C1 1.3668 2.3785 2.7438 2.3746 1.3706 1.3225 2.3209 3.3395 3.8162 3.3456 2.1083
C2 1.3668 1.3706 2.3746 2.7438 2.3785 2.3209 1.3225 2.1083 3.3456 3.8162 3.3395
C3 2.3785 1.3706 1.3809 2.3936 2.7647 3.5777 2.3329 1.0720 2.1263 3.3674 3.8363
C4 2.7438 2.3746 1.3809 1.3825 2.3936 4.0662 3.5853 2.1492 1.0724 2.1354 3.3770
C5 2.3746 2.7438 2.3936 1.3825 1.3809 3.5853 4.0662 3.3770 2.1354 1.0724 2.1492
C6 1.3706 2.3785 2.7647 2.3936 1.3809 2.3329 3.5777 3.8363 3.3674 2.1263 1.0720
F7 1.3225 2.3209 3.5777 4.0662 3.5853 2.3329 2.6614 4.4276 5.1386 4.4544 2.5578
F8 2.3209 1.3225 2.3329 3.5853 4.0662 3.5777 2.6614 2.5578 4.4544 5.1386 4.4276
H9 3.3395 2.1083 1.0720 2.1492 3.3770 3.8363 4.4276 2.5578 2.4770 4.2707 4.9077
H10 3.8162 3.3456 2.1263 1.0724 2.1354 3.3674 5.1386 4.4544 2.4770 2.4662 4.2707
H11 3.3456 3.8162 3.3674 2.1354 1.0724 2.1263 4.4544 5.1386 4.2707 2.4662 2.4770
H12 2.1083 3.3395 3.8363 3.3770 2.1492 1.0720 2.5578 4.4276 4.9077 4.2707 2.4770
Maximum atom distance is 5.1386Å 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 120.660 C1 C2 F8 119.305
C1 C6 C5 119.310 C2 C1 C6 120.660
C2 C1 F7 119.305 C2 C3 C4 119.310
C3 C2 F8 120.035 C3 C4 C5 120.029
C4 C5 C6 120.029 C6 C1 F7 120.035
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C6 H12 118.826 C2 C3 H9 118.826
C3 C4 H10 119.623 C4 C3 H9 121.864
C4 C5 H11 120.348 C5 C4 H10 120.348
C5 C6 H12 121.864 C6 C5 H11 119.623

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