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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

MP2/CEP-121G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7135 -0.5441   -0.5441 0.7135 0.0000
C2 0.0000 -0.7135 -0.5441   -0.5441 -0.7135 0.0000
C3 0.0000 -1.4309 0.6838   0.6838 -1.4309 0.0000
C4 0.0000 -0.7149 1.9188   1.9188 -0.7149 0.0000
C5 0.0000 0.7149 1.9188   1.9188 0.7149 0.0000
C6 0.0000 1.4309 0.6838   0.6838 1.4309 0.0000
F7 0.0000 1.4048 -1.7628   -1.7628 1.4048 0.0000
F8 0.0000 -1.4048 -1.7628   -1.7628 -1.4048 0.0000
H9 0.0000 -2.5225 0.6522   0.6522 -2.5225 0.0000
H10 0.0000 -1.2665 2.8618   2.8618 -1.2665 0.0000
H11 0.0000 1.2665 2.8618   2.8618 1.2665 0.0000
H12 0.0000 2.5225 0.6522   0.6522 2.5225 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 H9 H10 H11 H12
C1 1.4270 2.4711 2.8472 2.4629 1.4221 1.4011 2.4438 3.4500 3.9396 3.4505 2.1688
C2 1.4270 1.4221 2.4629 2.8472 2.4711 2.4438 1.4011 2.1688 3.4505 3.9396 3.4500
C3 2.4711 1.4221 1.4276 2.4759 2.8619 3.7452 2.4467 1.0920 2.1842 3.4670 3.9535
C4 2.8472 2.4629 1.4276 1.4299 2.4759 4.2482 3.7456 2.2071 1.0924 2.1944 3.4764
C5 2.4629 2.8472 2.4759 1.4299 1.4276 3.7456 4.2482 3.4764 2.1944 1.0924 2.2071
C6 1.4221 2.4711 2.8619 2.4759 1.4276 2.4467 3.7452 3.9535 3.4670 2.1842 1.0920
F7 1.4011 2.4438 3.7452 4.2482 3.7456 2.4467 2.8095 4.6103 5.3406 4.6266 2.6611
F8 2.4438 1.4011 2.4467 3.7456 4.2482 3.7452 2.8095 2.6611 4.6266 5.3406 4.6103
H9 3.4500 2.1688 1.0920 2.2071 3.4764 3.9535 4.6103 2.6611 2.5416 4.3862 5.0449
H10 3.9396 3.4505 2.1842 1.0924 2.1944 3.4670 5.3406 4.6266 2.5416 2.5330 4.3862
H11 3.4505 3.9396 3.4670 2.1944 1.0924 2.1842 4.6266 5.3406 4.3862 2.5330 2.5416
H12 2.1688 3.4500 3.9535 3.4764 2.2071 1.0920 2.6611 4.6103 5.0449 4.3862 2.5416
Maximum atom distance is 5.3406Å 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 120.296 C1 C2 F8 119.564
C1 C6 C5 119.601 C2 C1 C6 120.296
C2 C1 F7 119.564 C2 C3 C4 119.601
C3 C2 F8 120.139 C3 C4 C5 120.102
C4 C5 C6 120.102 C6 C1 F7 120.139
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C6 H12 118.638 C2 C3 H9 118.638
C3 C4 H10 119.574 C4 C3 H9 121.761
C4 C5 H11 120.324 C5 C4 H10 120.324
C5 C6 H12 121.761 C6 C5 H11 119.574

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