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Geometry for C6H4F2 (1,4-difluorobenzene) 1Ag D2H

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

PBEPBE/6-31G


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3756   1.3756 0.0000 0.0000
C2 0.0000 0.0000 -1.3756   -1.3756 0.0000 0.0000
C3 0.0000 1.2274 0.7025   0.7025 1.2274 0.0000
C4 0.0000 -1.2274 0.7025   0.7025 -1.2274 0.0000
C5 0.0000 -1.2274 -0.7025   -0.7025 -1.2274 0.0000
C6 0.0000 1.2274 -0.7025   -0.7025 1.2274 0.0000
F7 0.0000 0.0000 2.7731   2.7731 0.0000 0.0000
F8 0.0000 0.0000 -2.7731   -2.7731 0.0000 0.0000
H9 0.0000 2.1595 1.2694   1.2694 2.1595 0.0000
H10 0.0000 -2.1595 1.2694   1.2694 -2.1595 0.0000
H11 0.0000 -2.1595 -1.2694   -1.2694 -2.1595 0.0000
H12 0.0000 2.1595 -1.2694   -1.2694 2.1595 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 H9 H10 H11 H12
C1 2.7512 1.3999 1.3999 2.4136 2.4136 1.3975 4.1487 2.1621 2.1621 3.4146 3.4146
C2 2.7512 2.4136 2.4136 1.3999 1.3999 4.1487 1.3975 3.4146 3.4146 2.1621 2.1621
C3 1.3999 2.4136 2.4549 2.8286 1.4051 2.4071 3.6860 1.0909 3.4340 3.9192 2.1811
C4 1.3999 2.4136 2.4549 1.4051 2.8286 2.4071 3.6860 3.4340 1.0909 2.1811 3.9192
C5 2.4136 1.3999 2.8286 1.4051 2.4549 3.6860 2.4071 3.9192 2.1811 1.0909 3.4340
C6 2.4136 1.3999 1.4051 2.8286 2.4549 3.6860 2.4071 2.1811 3.9192 3.4340 1.0909
F7 1.3975 4.1487 2.4071 2.4071 3.6860 3.6860 5.5462 2.6314 2.6314 4.5831 4.5831
F8 4.1487 1.3975 3.6860 3.6860 2.4071 2.4071 5.5462 4.5831 4.5831 2.6314 2.6314
H9 2.1621 3.4146 1.0909 3.4340 3.9192 2.1811 2.6314 4.5831 4.3190 5.0099 2.5388
H10 2.1621 3.4146 3.4340 1.0909 2.1811 3.9192 2.6314 4.5831 4.3190 2.5388 5.0099
H11 3.4146 2.1621 3.9192 2.1811 1.0909 3.4340 4.5831 2.6314 5.0099 2.5388 4.3190
H12 3.4146 2.1621 2.1811 3.9192 3.4340 1.0909 4.5831 2.6314 2.5388 5.0099 4.3190
Maximum atom distance is 5.5462Å between atoms F7 and F8.
picture of 1,4-difluorobenzene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C6 118.738 C1 C4 C5 118.738
C2 C5 C4 118.738 C2 C6 C3 118.738
C3 C1 C4 122.524 C3 C1 F7 118.738
C4 C1 F7 118.738 C5 C2 C6 122.524
C5 C2 F8 118.738 C6 C2 F8 118.738
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 119.954 C1 C4 H10 119.954
C2 C5 H11 119.954 C2 C6 H12 119.954
C3 C6 H12 121.308 C4 C5 H11 121.308
C5 C4 H10 121.308 C6 C3 H9 121.308

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