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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

mPW1PW91/aug-cc-pVDZ


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3654   1.3654 0.0000 0.0000
C2 0.0000 0.0000 -1.3654   -1.3654 0.0000 0.0000
C3 0.0000 1.2153 0.6968   0.6968 1.2153 0.0000
C4 0.0000 -1.2153 0.6968   0.6968 -1.2153 0.0000
C5 0.0000 -1.2153 -0.6968   -0.6968 -1.2153 0.0000
C6 0.0000 1.2153 -0.6968   -0.6968 1.2153 0.0000
F7 0.0000 0.0000 2.7161   2.7161 0.0000 0.0000
F8 0.0000 0.0000 -2.7161   -2.7161 0.0000 0.0000
H9 0.0000 2.1450 1.2614   1.2614 2.1450 0.0000
H10 0.0000 -2.1450 1.2614   1.2614 -2.1450 0.0000
H11 0.0000 -2.1450 -1.2614   -1.2614 -2.1450 0.0000
H12 0.0000 2.1450 -1.2614   -1.2614 2.1450 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 H9 H10 H11 H12
C1 2.7307 1.3870 1.3870 2.3936 2.3936 1.3507 4.0814 2.1475 2.1475 3.3913 3.3913
C2 2.7307 2.3936 2.3936 1.3870 1.3870 4.0814 1.3507 3.3913 3.3913 2.1475 2.1475
C3 1.3870 2.3936 2.4306 2.8018 1.3936 2.3568 3.6228 1.0877 3.4074 3.8892 2.1677
C4 1.3870 2.3936 2.4306 1.3936 2.8018 2.3568 3.6228 3.4074 1.0877 2.1677 3.8892
C5 2.3936 1.3870 2.8018 1.3936 2.4306 3.6228 2.3568 3.8892 2.1677 1.0877 3.4074
C6 2.3936 1.3870 1.3936 2.8018 2.4306 3.6228 2.3568 2.1677 3.8892 3.4074 1.0877
F7 1.3507 4.0814 2.3568 2.3568 3.6228 3.6228 5.4322 2.5917 2.5917 4.5190 4.5190
F8 4.0814 1.3507 3.6228 3.6228 2.3568 2.3568 5.4322 4.5190 4.5190 2.5917 2.5917
H9 2.1475 3.3913 1.0877 3.4074 3.8892 2.1677 2.5917 4.5190 4.2900 4.9768 2.5229
H10 2.1475 3.3913 3.4074 1.0877 2.1677 3.8892 2.5917 4.5190 4.2900 2.5229 4.9768
H11 3.3913 2.1475 3.8892 2.1677 1.0877 3.4074 4.5190 2.5917 4.9768 2.5229 4.2900
H12 3.3913 2.1475 2.1677 3.8892 3.4074 1.0877 4.5190 2.5917 2.5229 4.9768 4.2900
Maximum atom distance is 5.4322Å 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 118.816 C1 C4 C5 118.816
C2 C5 C4 118.816 C2 C6 C3 118.816
C3 C1 C4 122.368 C3 C1 F7 118.816
C4 C1 F7 118.816 C5 C2 C6 122.368
C5 C2 F8 118.816 C6 C2 F8 118.816
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 119.912 C1 C4 H10 119.912
C2 C5 H11 119.912 C2 C6 H12 119.912
C3 C6 H12 121.272 C4 C5 H11 121.272
C5 C4 H10 121.272 C6 C3 H9 121.272

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