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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/3-21G*


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3932   1.3932 0.0000 0.0000
C2 0.0000 0.0000 -1.3932   -1.3932 0.0000 0.0000
C3 0.0000 1.2156 0.6998   0.6998 1.2156 0.0000
C4 0.0000 -1.2156 0.6998   0.6998 -1.2156 0.0000
C5 0.0000 -1.2156 -0.6998   -0.6998 -1.2156 0.0000
C6 0.0000 1.2156 -0.6998   -0.6998 1.2156 0.0000
F7 0.0000 0.0000 2.7681   2.7681 0.0000 0.0000
F8 0.0000 0.0000 -2.7681   -2.7681 0.0000 0.0000
H9 0.0000 2.1507 1.2606   1.2606 2.1507 0.0000
H10 0.0000 -2.1507 1.2606   1.2606 -2.1507 0.0000
H11 0.0000 -2.1507 -1.2606   -1.2606 -2.1507 0.0000
H12 0.0000 2.1507 -1.2606   -1.2606 2.1507 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 H9 H10 H11 H12
C1 2.7864 1.3995 1.3995 2.4204 2.4204 1.3749 4.1613 2.1547 2.1547 3.4159 3.4159
C2 2.7864 2.4204 2.4204 1.3995 1.3995 4.1613 1.3749 3.4159 3.4159 2.1547 2.1547
C3 1.3995 2.4204 2.4312 2.8053 1.3996 2.3991 3.6748 1.0903 3.4126 3.8955 2.1720
C4 1.3995 2.4204 2.4312 1.3996 2.8053 2.3991 3.6748 3.4126 1.0903 2.1720 3.8955
C5 2.4204 1.3995 2.8053 1.3996 2.4312 3.6748 2.3991 3.8955 2.1720 1.0903 3.4126
C6 2.4204 1.3995 1.3996 2.8053 2.4312 3.6748 2.3991 2.1720 3.8955 3.4126 1.0903
F7 1.3749 4.1613 2.3991 2.3991 3.6748 3.6748 5.5363 2.6264 2.6264 4.5669 4.5669
F8 4.1613 1.3749 3.6748 3.6748 2.3991 2.3991 5.5363 4.5669 4.5669 2.6264 2.6264
H9 2.1547 3.4159 1.0903 3.4126 3.8955 2.1720 2.6264 4.5669 4.3013 4.9858 2.5213
H10 2.1547 3.4159 3.4126 1.0903 2.1720 3.8955 2.6264 4.5669 4.3013 2.5213 4.9858
H11 3.4159 2.1547 3.8955 2.1720 1.0903 3.4126 4.5669 2.6264 4.9858 2.5213 4.3013
H12 3.4159 2.1547 2.1720 3.8955 3.4126 1.0903 4.5669 2.6264 2.5213 4.9858 4.3013
Maximum atom distance is 5.5363Å 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 119.701 C1 C4 C5 119.701
C2 C5 C4 119.701 C2 C6 C3 119.701
C3 C1 C4 120.598 C3 C1 F7 119.701
C4 C1 F7 119.701 C5 C2 C6 120.598
C5 C2 F8 119.701 C6 C2 F8 119.701
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 119.345 C1 C4 H10 119.345
C2 C5 H11 119.345 C2 C6 H12 119.345
C3 C6 H12 120.955 C4 C5 H11 120.955
C5 C4 H10 120.955 C6 C3 H9 120.955

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