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Geometry for C6H4Cl2 (1,3-dichlorobenzene) 1A1 C2V

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

B3LYP/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 2.0767   2.0767 0.0000 0.0000
C2 0.0000 1.2116 1.3906   1.3906 0.0000 1.2116
C3 0.0000 -1.2116 1.3906   1.3906 0.0000 -1.2116
C4 0.0000 1.1932 -0.0000   -0.0000 0.0000 1.1932
C5 0.0000 -1.1932 -0.0000   -0.0000 0.0000 -1.1932
C6 0.0000 0.0000 -0.7149   -0.7149 0.0000 0.0000
Cl7 0.0000 2.7117 -0.8843   -0.8843 0.0000 2.7117
Cl8 0.0000 -2.7117 -0.8843   -0.8843 0.0000 -2.7117
H9 0.0000 0.0000 3.1603   3.1603 0.0000 0.0000
H10 0.0000 2.1540 1.9215   1.9215 0.0000 2.1540
H11 0.0000 -2.1540 1.9215   1.9215 0.0000 -2.1540
H12 0.0000 0.0000 -1.7957   -1.7957 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 1.3923 1.3923 2.3951 2.3951 2.7916 4.0150 4.0150 1.0836 2.1596 2.1596 3.8724
C2 1.3923 2.4231 1.3907 2.7779 2.4292 2.7250 4.5350 2.1447 1.0817 3.4072 3.4089
C3 1.3923 2.4231 2.7779 1.3907 2.4292 4.5350 2.7250 2.1447 3.4072 1.0817 3.4089
C4 2.3951 1.3907 2.7779 2.3865 1.3910 1.7571 4.0038 3.3780 2.1484 3.8596 2.1560
C5 2.3951 2.7779 1.3907 2.3865 1.3910 4.0038 1.7571 3.3780 3.8596 2.1484 2.1560
C6 2.7916 2.4292 2.4292 1.3910 1.3910 2.7169 2.7169 3.8752 3.4045 3.4045 1.0808
Cl7 4.0150 2.7250 4.5350 1.7571 4.0038 2.7169 5.4233 4.8694 2.8607 5.6167 2.8607
Cl8 4.0150 4.5350 2.7250 4.0038 1.7571 2.7169 5.4233 4.8694 5.6167 2.8607 2.8607
H9 1.0836 2.1447 2.1447 3.3780 3.3780 3.8752 4.8694 4.8694 2.4848 2.4848 4.9560
H10 2.1596 1.0817 3.4072 2.1484 3.8596 3.4045 2.8607 5.6167 2.4848 4.3081 4.2962
H11 2.1596 3.4072 1.0817 3.8596 2.1484 3.4045 5.6167 2.8607 2.4848 4.3081 4.2962
H12 3.8724 3.4089 3.4089 2.1560 2.1560 1.0808 2.8607 2.8607 4.9560 4.2962 4.2962
Maximum atom distance is 5.6167Å between atoms Cl7 and H11.
picture of 1,3-dichlorobenzene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 118.767 C1 C3 C5 118.767
C2 C1 C3 120.957 C2 C4 C6 121.681
C2 C4 Cl7 119.460 C3 C5 C6 121.681
C3 C5 Cl8 119.460 C4 C6 C5 118.148
C6 C4 Cl7 118.860 C6 C5 Cl8 118.860
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 121.085 C1 C3 H11 121.085
C2 C1 H9 119.521 C3 C1 H9 119.521
C4 C2 H10 120.148 C4 C6 H12 120.926
C5 C3 H11 120.148 C5 C6 H12 120.926

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