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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

wB97X-D/aug-cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6952 -0.0272   -0.0272 0.6952 0.0000
C2 0.0000 -0.6952 -0.0272   -0.0272 -0.6952 0.0000
C3 0.0000 1.3844 1.1765   1.1765 1.3844 0.0000
C4 0.0000 -1.3844 1.1765   1.1765 -1.3844 0.0000
C5 0.0000 0.6931 2.3742   2.3742 0.6931 0.0000
C6 0.0000 -0.6931 2.3742   2.3742 -0.6931 0.0000
Cl7 0.0000 1.5972 -1.5063   -1.5063 1.5972 0.0000
Cl8 0.0000 -1.5972 -1.5063   -1.5063 -1.5972 0.0000
H9 0.0000 2.4644 1.1597   1.1597 2.4644 0.0000
H10 0.0000 -2.4644 1.1597   1.1597 -2.4644 0.0000
H11 0.0000 1.2395 3.3066   3.3066 1.2395 0.0000
H12 0.0000 -1.2395 3.3066   3.3066 -1.2395 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 1.3904 1.3870 2.4028 2.4014 2.7739 1.7324 2.7282 2.1305 3.3752 3.3779 3.8545
C2 1.3904 2.4028 1.3870 2.7739 2.4014 2.7282 1.7324 3.3752 2.1305 3.8545 3.3779
C3 1.3870 2.4028 2.7688 1.3829 2.3981 2.6912 4.0109 1.0802 3.8489 2.1350 3.3797
C4 2.4028 1.3870 2.7688 2.3981 1.3829 4.0109 2.6912 3.8489 1.0802 3.3797 2.1350
C5 2.4014 2.7739 1.3829 2.3981 1.3863 3.9844 4.5060 2.1477 3.3831 1.0807 2.1458
C6 2.7739 2.4014 2.3981 1.3829 1.3863 4.5060 3.9844 3.3831 2.1477 2.1458 1.0807
Cl7 1.7324 2.7282 2.6912 4.0109 3.9844 4.5060 3.1944 2.8036 4.8585 4.8262 5.5867
Cl8 2.7282 1.7324 4.0109 2.6912 4.5060 3.9844 3.1944 4.8585 2.8036 5.5867 4.8262
H9 2.1305 3.3752 1.0802 3.8489 2.1477 3.3831 2.8036 4.8585 4.9289 2.4717 4.2812
H10 3.3752 2.1305 3.8489 1.0802 3.3831 2.1477 4.8585 2.8036 4.9289 4.2812 2.4717
H11 3.3779 3.8545 2.1350 3.3797 1.0807 2.1458 4.8262 5.5867 2.4717 4.2812 2.4791
H12 3.8545 3.3779 3.3797 2.1350 2.1458 1.0807 5.5867 4.8262 4.2812 2.4717 2.4791
Maximum atom distance is 5.5867Å 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 119.793 C1 C2 Cl8 121.376
C1 C3 C5 120.217 C2 C1 C3 119.793
C2 C1 Cl7 121.376 C2 C4 C6 120.217
C3 C1 Cl7 118.831 C3 C5 C6 119.990
C4 C2 Cl8 118.831 C4 C6 C5 119.990
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 118.904 C2 C4 H10 118.904
C3 C5 H11 119.638 C4 C6 H12 119.638
C5 C3 H9 120.879 C5 C6 H12 120.371
C6 C4 H10 120.879 C6 C5 H11 120.371

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