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 C6H5Cl (chlorobenzene) 1A1 C2V

1910171554
InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H INChIKey=MVPPADPHJFYWMZ-UHFFFAOYSA-N

CID/3-21G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Cl1 0.0000 0.0000 2.3059   2.3059 0.0000 0.0000
C2 0.0000 0.0000 0.4748   0.4748 0.0000 0.0000
C3 0.0000 1.2114 -0.1946   -0.1946 1.2114 0.0000
C4 0.0000 -1.2114 -0.1946   -0.1946 -1.2114 0.0000
C5 0.0000 1.2073 -1.5901   -1.5901 1.2073 0.0000
C6 0.0000 -1.2073 -1.5901   -1.5901 -1.2073 0.0000
C7 0.0000 0.0000 -2.2890   -2.2890 0.0000 0.0000
H8 0.0000 2.1368 0.3606   0.3606 2.1368 0.0000
H9 0.0000 -2.1368 0.3606   0.3606 -2.1368 0.0000
H10 0.0000 2.1461 -2.1255   -2.1255 2.1461 0.0000
H11 0.0000 -2.1461 -2.1255   -2.1255 -2.1461 0.0000
H12 0.0000 0.0000 -3.3697   -3.3697 0.0000 0.0000
Atom - Atom Distances (Å)
  Cl1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12
Cl1 1.8311 2.7785 2.7785 4.0787 4.0787 4.5949 2.8896 2.8896 4.9237 4.9237 5.6756
C2 1.8311 1.3841 1.3841 2.3919 2.3919 2.7638 2.1398 2.1398 3.3716 3.3716 3.8445
C3 2.7785 1.3841 2.4229 1.3955 2.7924 2.4195 1.0791 3.3939 2.1452 3.8732 3.3983
C4 2.7785 1.3841 2.4229 2.7924 1.3955 2.4195 3.3939 1.0791 3.8732 2.1452 3.3983
C5 4.0787 2.3919 1.3955 2.7924 2.4146 1.3950 2.1608 3.8714 1.0807 3.3959 2.1505
C6 4.0787 2.3919 2.7924 1.3955 2.4146 1.3950 3.8714 2.1608 3.3959 1.0807 2.1505
C7 4.5949 2.7638 2.4195 2.4195 1.3950 1.3950 3.4038 3.4038 2.1523 2.1523 1.0807
H8 2.8896 2.1398 1.0791 3.3939 2.1608 3.8714 3.4038 4.2735 2.4861 4.9521 4.2989
H9 2.8896 2.1398 3.3939 1.0791 3.8714 2.1608 3.4038 4.2735 4.9521 2.4861 4.2989
H10 4.9237 3.3716 2.1452 3.8732 1.0807 3.3959 2.1523 2.4861 4.9521 4.2922 2.4807
H11 4.9237 3.3716 3.8732 2.1452 3.3959 1.0807 2.1523 4.9521 2.4861 4.2922 2.4807
H12 5.6756 3.8445 3.3983 3.3983 2.1505 2.1505 1.0807 4.2989 4.2989 2.4807 2.4807
Maximum atom distance is 5.6756Å between atoms Cl1 and H12.
picture of chlorobenzene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C2 C3 118.925 Cl1 C2 C4 118.925
C2 C3 C5 118.755 C2 C4 C6 118.755
C3 C2 C4 122.150 C3 C5 C7 120.237
C4 C6 C7 120.237 C5 C7 C6 119.865
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H8 120.112 C2 C4 H9 120.112
C3 C5 H10 119.527 C4 C6 H11 119.527
C5 C3 H8 121.132 C5 C7 H12 120.068
C6 C4 H9 121.132 C6 C7 H12 120.068
C7 C5 H10 120.236 C7 C6 H11 120.236

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