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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

MP3/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 2.0779   2.0779 0.0000 0.0000
C2 0.0000 1.2141 1.3899   1.3899 0.0000 1.2141
C3 0.0000 -1.2141 1.3899   1.3899 0.0000 -1.2141
C4 0.0000 1.1978 -0.0041   -0.0041 0.0000 1.1978
C5 0.0000 -1.1978 -0.0041   -0.0041 0.0000 -1.1978
C6 0.0000 0.0000 -0.7172   -0.7172 0.0000 0.0000
Cl7 0.0000 2.7016 -0.8823   -0.8823 0.0000 2.7016
Cl8 0.0000 -2.7016 -0.8823   -0.8823 0.0000 -2.7016
H9 0.0000 0.0000 3.1582   3.1582 0.0000 0.0000
H10 0.0000 2.1537 1.9204   1.9204 0.0000 2.1537
H11 0.0000 -2.1537 1.9204   1.9204 0.0000 -2.1537
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 1.3955 1.3955 2.4020 2.4020 2.7951 4.0077 4.0077 1.0803 2.1594 2.1594 3.8736
C2 1.3955 2.4282 1.3941 2.7858 2.4318 2.7158 4.5272 2.1450 1.0790 3.4093 3.4091
C3 1.3955 2.4282 2.7858 1.3941 2.4318 4.5272 2.7158 2.1450 3.4093 1.0790 3.4091
C4 2.4020 1.3941 2.7858 2.3957 1.3940 1.7414 3.9971 3.3815 2.1488 3.8648 2.1552
C5 2.4020 2.7858 1.3941 2.3957 1.3940 3.9971 1.7414 3.3815 3.8648 2.1488 2.1552
C6 2.7951 2.4318 2.4318 1.3940 1.3940 2.7067 2.7067 3.8754 3.4052 3.4052 1.0785
Cl7 4.0077 2.7158 4.5272 1.7414 3.9971 2.7067 5.4033 4.8605 2.8557 5.6062 2.8519
Cl8 4.0077 4.5272 2.7158 3.9971 1.7414 2.7067 5.4033 4.8605 5.6062 2.8557 2.8519
H9 1.0803 2.1450 2.1450 3.3815 3.3815 3.8754 4.8605 4.8605 2.4840 2.4840 4.9539
H10 2.1594 1.0790 3.4093 2.1488 3.8648 3.4052 2.8557 5.6062 2.4840 4.3074 4.2951
H11 2.1594 3.4093 1.0790 3.8648 2.1488 3.4052 5.6062 2.8557 2.4840 4.3074 4.2951
H12 3.8736 3.4091 3.4091 2.1552 2.1552 1.0785 2.8519 2.8519 4.9539 4.2951 4.2951
Maximum atom distance is 5.6062Å 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 118.873 C1 C3 C5 118.873
C2 C1 C3 120.919 C2 C4 C6 121.435
C2 C4 Cl7 119.615 C3 C5 C6 121.435
C3 C5 Cl8 119.615 C4 C6 C5 118.465
C6 C4 Cl7 118.949 C6 C5 Cl8 118.949
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 121.008 C1 C3 H11 121.008
C2 C1 H9 119.541 C3 C1 H9 119.541
C4 C2 H10 120.120 C4 C6 H12 120.767
C5 C3 H11 120.120 C5 C6 H12 120.767

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