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Geometry for C6H4Cl2 (1,2-dichlorobenzene) 1A1 C2V

1910171554
InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H INChIKey=RFFLAFLAYFXFSW-UHFFFAOYSA-N

PBEPBE/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7017 -0.0288   -0.0288 0.7017 0.0000
C2 0.0000 -0.7017 -0.0288   -0.0288 -0.7017 0.0000
C3 0.0000 1.3951 1.1845   1.1845 1.3951 0.0000
C4 0.0000 -1.3951 1.1845   1.1845 -1.3951 0.0000
C5 0.0000 0.6981 2.3911   2.3911 0.6981 0.0000
C6 0.0000 -0.6981 2.3911   2.3911 -0.6981 0.0000
Cl7 0.0000 1.6015 -1.5163   -1.5163 1.6015 0.0000
Cl8 0.0000 -1.6015 -1.5163   -1.5163 -1.6015 0.0000
H9 0.0000 2.4842 1.1652   1.1652 2.4842 0.0000
H10 0.0000 -2.4842 1.1652   1.1652 -2.4842 0.0000
H11 0.0000 1.2508 3.3307   3.3307 1.2508 0.0000
H12 0.0000 -1.2508 3.3307   3.3307 -1.2508 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 1.4034 1.3975 2.4226 2.4200 2.7956 1.7384 2.7417 2.1455 3.4023 3.4041 3.8856
C2 1.4034 2.4226 1.3975 2.7956 2.4200 2.7417 1.7384 3.4023 2.1455 3.8856 3.4041
C3 1.3975 2.4226 2.7903 1.3935 2.4161 2.7087 4.0341 1.0892 3.8794 2.1510 3.4069
C4 2.4226 1.3975 2.7903 2.4161 1.3935 4.0341 2.7087 3.8794 1.0892 3.4069 2.1510
C5 2.4200 2.7956 1.3935 2.4161 1.3962 4.0105 4.5339 2.1664 3.4103 1.0900 2.1635
C6 2.7956 2.4200 2.4161 1.3935 1.3962 4.5339 4.0105 3.4103 2.1664 2.1635 1.0900
Cl7 1.7384 2.7417 2.7087 4.0341 4.0105 4.5339 3.2029 2.8230 4.8870 4.8596 5.6239
Cl8 2.7417 1.7384 4.0341 2.7087 4.5339 4.0105 3.2029 4.8870 2.8230 5.6239 4.8596
H9 2.1455 3.4023 1.0892 3.8794 2.1664 3.4103 2.8230 4.8870 4.9684 2.4921 4.3173
H10 3.4023 2.1455 3.8794 1.0892 3.4103 2.1664 4.8870 2.8230 4.9684 4.3173 2.4921
H11 3.4041 3.8856 2.1510 3.4069 1.0900 2.1635 4.8596 5.6239 2.4921 4.3173 2.5015
H12 3.8856 3.4041 3.4069 2.1510 2.1635 1.0900 5.6239 4.8596 4.3173 2.4921 2.5015
Maximum atom distance is 5.6239Å between atoms Cl7 and H12.
picture of 1,2-dichlorobenzene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 119.749 C1 C2 Cl8 121.170
C1 C3 C5 120.237 C2 C1 C3 119.749
C2 C1 Cl7 121.170 C2 C4 C6 120.237
C3 C1 Cl7 119.081 C3 C5 C6 120.014
C4 C2 Cl8 119.081 C4 C6 C5 120.014
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 118.732 C2 C4 H10 118.732
C3 C5 H11 119.520 C4 C6 H12 119.520
C5 C3 H9 121.031 C5 C6 H12 120.466
C6 C4 H10 121.031 C6 C5 H11 120.466

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