return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

MP3/6-31+G**


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3624   1.3624 0.0000 0.0000
C2 0.0000 0.0000 -1.3624   -1.3624 0.0000 0.0000
C3 0.0000 1.2161 0.6963   0.6963 1.2161 0.0000
C4 0.0000 -1.2161 0.6963   0.6963 -1.2161 0.0000
C5 0.0000 -1.2161 -0.6963   -0.6963 -1.2161 0.0000
C6 0.0000 1.2161 -0.6963   -0.6963 1.2161 0.0000
F7 0.0000 0.0000 2.7174   2.7174 0.0000 0.0000
F8 0.0000 0.0000 -2.7174   -2.7174 0.0000 0.0000
H9 0.0000 2.1389 1.2542   1.2542 2.1389 0.0000
H10 0.0000 -2.1389 1.2542   1.2542 -2.1389 0.0000
H11 0.0000 -2.1389 -1.2542   -1.2542 -2.1389 0.0000
H12 0.0000 2.1389 -1.2542   -1.2542 2.1389 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 H9 H10 H11 H12
C1 2.7247 1.3865 1.3865 2.3911 2.3911 1.3550 4.0797 2.1416 2.1416 3.3795 3.3795
C2 2.7247 2.3911 2.3911 1.3865 1.3865 4.0797 1.3550 3.3795 3.3795 2.1416 2.1416
C3 1.3865 2.3911 2.4322 2.8027 1.3927 2.3587 3.6238 1.0783 3.4010 3.8808 2.1578
C4 1.3865 2.3911 2.4322 1.3927 2.8027 2.3587 3.6238 3.4010 1.0783 2.1578 3.8808
C5 2.3911 1.3865 2.8027 1.3927 2.4322 3.6238 2.3587 3.8808 2.1578 1.0783 3.4010
C6 2.3911 1.3865 1.3927 2.8027 2.4322 3.6238 2.3587 2.1578 3.8808 3.4010 1.0783
F7 1.3550 4.0797 2.3587 2.3587 3.6238 3.6238 5.4347 2.5914 2.5914 4.5109 4.5109
F8 4.0797 1.3550 3.6238 3.6238 2.3587 2.3587 5.4347 4.5109 4.5109 2.5914 2.5914
H9 2.1416 3.3795 1.0783 3.4010 3.8808 2.1578 2.5914 4.5109 4.2777 4.9589 2.5084
H10 2.1416 3.3795 3.4010 1.0783 2.1578 3.8808 2.5914 4.5109 4.2777 2.5084 4.9589
H11 3.3795 2.1416 3.8808 2.1578 1.0783 3.4010 4.5109 2.5914 4.9589 2.5084 4.2777
H12 3.3795 2.1416 2.1578 3.8808 3.4010 1.0783 4.5109 2.5914 2.5084 4.9589 4.2777
Maximum atom distance is 5.4347Å 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 118.709 C1 C4 C5 118.709
C2 C5 C4 118.709 C2 C6 C3 118.709
C3 C1 C4 122.583 C3 C1 F7 118.709
C4 C1 F7 118.709 C5 C2 C6 122.583
C5 C2 F8 118.709 C6 C2 F8 118.709
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 120.136 C1 C4 H10 120.136
C2 C5 H11 120.136 C2 C6 H12 120.136
C3 C6 H12 121.155 C4 C5 H11 121.155
C5 C4 H10 121.155 C6 C3 H9 121.155

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