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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

PBEPBE/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7019 -0.5425   -0.5425 0.7019 0.0000
C2 0.0000 -0.7019 -0.5425   -0.5425 -0.7019 0.0000
C3 0.0000 -1.4053 0.6657   0.6657 -1.4053 0.0000
C4 0.0000 -0.7022 1.8798   1.8798 -0.7022 0.0000
C5 0.0000 0.7022 1.8798   1.8798 0.7022 0.0000
C6 0.0000 1.4053 0.6657   0.6657 1.4053 0.0000
F7 0.0000 1.3625 -1.7199   -1.7199 1.3625 0.0000
F8 0.0000 -1.3625 -1.7199   -1.7199 -1.3625 0.0000
H9 0.0000 -2.5037 0.6328   0.6328 -2.5037 0.0000
H10 0.0000 -1.2571 2.8286   2.8286 -1.2571 0.0000
H11 0.0000 1.2571 2.8286   2.8286 1.2571 0.0000
H12 0.0000 2.5037 0.6328   0.6328 2.5037 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 H9 H10 H11 H12
C1 1.4038 2.4290 2.7998 2.4223 1.3980 1.3500 2.3766 3.4143 3.8990 3.4165 2.1512
C2 1.4038 1.3980 2.4223 2.7998 2.4290 2.3766 1.3500 2.1512 3.4165 3.8990 3.4143
C3 2.4290 1.3980 1.4030 2.4322 2.8106 3.6540 2.3859 1.0989 2.1680 3.4303 3.9092
C4 2.7998 2.4223 1.4030 1.4045 2.4322 4.1498 3.6597 2.1910 1.0992 2.1770 3.4399
C5 2.4223 2.7998 2.4322 1.4045 1.4030 3.6597 4.1498 3.4399 2.1770 1.0992 2.1910
C6 1.3980 2.4290 2.8106 2.4322 1.4030 2.3859 3.6540 3.9092 3.4303 2.1680 1.0989
F7 1.3500 2.3766 3.6540 4.1498 3.6597 2.3859 2.7250 4.5258 5.2489 4.5497 2.6148
F8 2.3766 1.3500 2.3859 3.6597 4.1498 3.6540 2.7250 2.6148 4.5497 5.2489 4.5258
H9 3.4143 2.1512 1.0989 2.1910 3.4399 3.9092 4.5258 2.6148 2.5250 4.3549 5.0075
H10 3.8990 3.4165 2.1680 1.0992 2.1770 3.4303 5.2489 4.5497 2.5250 2.5142 4.3549
H11 3.4165 3.8990 3.4303 2.1770 1.0992 2.1680 4.5497 5.2489 4.3549 2.5142 2.5250
H12 2.1512 3.4143 3.9092 3.4399 2.1910 1.0989 2.6148 4.5258 5.0075 4.3549 2.5250
Maximum atom distance is 5.2489Å 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 120.207 C1 C2 F8 119.296
C1 C6 C5 119.718 C2 C1 C6 120.207
C2 C1 F7 119.296 C2 C3 C4 119.718
C3 C2 F8 120.496 C3 C4 C5 120.074
C4 C5 C6 120.074 C6 C1 F7 120.496
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C6 H12 118.492 C2 C3 H9 118.492
C3 C4 H10 119.609 C4 C3 H9 121.789
C4 C5 H11 120.317 C5 C4 H10 120.317
C5 C6 H12 121.789 C6 C5 H11 119.609

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