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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

MP3=FULL/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 1.3605   1.3605 0.0000 0.0000
C2 0.0000 0.0000 -1.3605   -1.3605 0.0000 0.0000
C3 0.0000 1.2150 0.6957   0.6957 1.2150 0.0000
C4 0.0000 -1.2150 0.6957   0.6957 -1.2150 0.0000
C5 0.0000 -1.2150 -0.6957   -0.6957 -1.2150 0.0000
C6 0.0000 1.2150 -0.6957   -0.6957 1.2150 0.0000
F7 0.0000 0.0000 2.7145   2.7145 0.0000 0.0000
F8 0.0000 0.0000 -2.7145   -2.7145 0.0000 0.0000
H9 0.0000 2.1430 1.2563   1.2563 2.1430 0.0000
H10 0.0000 -2.1430 1.2563   1.2563 -2.1430 0.0000
H11 0.0000 -2.1430 -1.2563   -1.2563 -2.1430 0.0000
H12 0.0000 2.1430 -1.2563   -1.2563 2.1430 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 H9 H10 H11 H12
C1 2.7210 1.3850 1.3850 2.3884 2.3884 1.3540 4.0751 2.1455 2.1455 3.3824 3.3824
C2 2.7210 2.3884 2.3884 1.3850 1.3850 4.0751 1.3540 3.3824 3.3824 2.1455 2.1455
C3 1.3850 2.3884 2.4301 2.8002 1.3915 2.3563 3.6203 1.0842 3.4045 3.8842 2.1614
C4 1.3850 2.3884 2.4301 1.3915 2.8002 2.3563 3.6203 3.4045 1.0842 2.1614 3.8842
C5 2.3884 1.3850 2.8002 1.3915 2.4301 3.6203 2.3563 3.8842 2.1614 1.0842 3.4045
C6 2.3884 1.3850 1.3915 2.8002 2.4301 3.6203 2.3563 2.1614 3.8842 3.4045 1.0842
F7 1.3540 4.0751 2.3563 2.3563 3.6203 3.6203 5.4291 2.5921 2.5921 4.5123 4.5123
F8 4.0751 1.3540 3.6203 3.6203 2.3563 2.3563 5.4291 4.5123 4.5123 2.5921 2.5921
H9 2.1455 3.3824 1.0842 3.4045 3.8842 2.1614 2.5921 4.5123 4.2860 4.9682 2.5127
H10 2.1455 3.3824 3.4045 1.0842 2.1614 3.8842 2.5921 4.5123 4.2860 2.5127 4.9682
H11 3.3824 2.1455 3.8842 2.1614 1.0842 3.4045 4.5123 2.5921 4.9682 2.5127 4.2860
H12 3.3824 2.1455 2.1614 3.8842 3.4045 1.0842 4.5123 2.5921 2.5127 4.9682 4.2860
Maximum atom distance is 5.4291Å 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 118.684 C1 C4 C5 118.684
C2 C5 C4 118.684 C2 C6 C3 118.684
C3 C1 C4 122.631 C3 C1 F7 118.684
C4 C1 F7 118.684 C5 C2 C6 122.631
C5 C2 F8 118.684 C6 C2 F8 118.684
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 120.178 C1 C4 H10 120.178
C2 C5 H11 120.178 C2 C6 H12 120.178
C3 C6 H12 121.138 C4 C5 H11 121.138
C5 C4 H10 121.138 C6 C3 H9 121.138

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