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Geometry for C6H5Cl (chlorobenzene) 1A1 C2V

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

HF/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Cl1 0.0000 0.0000 2.2417   2.2417 0.0000 0.0000
C2 0.0000 0.0000 0.4996   0.4996 0.0000 0.0000
C3 0.0000 1.2036 -0.1761   -0.1761 1.2036 0.0000
C4 0.0000 -1.2036 -0.1761   -0.1761 -1.2036 0.0000
C5 0.0000 1.1962 -1.5590   -1.5590 1.1962 0.0000
C6 0.0000 -1.1962 -1.5590   -1.5590 -1.1962 0.0000
C7 0.0000 0.0000 -2.2526   -2.2526 0.0000 0.0000
H8 0.0000 2.1271 0.3710   0.3710 2.1271 0.0000
H9 0.0000 -2.1271 0.3710   0.3710 -2.1271 0.0000
H10 0.0000 2.1299 -2.0920   -2.0920 2.1299 0.0000
H11 0.0000 -2.1299 -2.0920   -2.0920 -2.1299 0.0000
H12 0.0000 0.0000 -3.3275   -3.3275 0.0000 0.0000
Atom - Atom Distances (Å)
  Cl1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12
Cl1 1.7421 2.7009 2.7009 3.9845 3.9845 4.4943 2.8327 2.8327 4.8288 4.8288 5.5692
C2 1.7421 1.3803 1.3803 2.3809 2.3809 2.7522 2.1310 2.1310 3.3545 3.3545 3.8271
C3 2.7009 1.3803 2.4072 1.3828 2.7697 2.4001 1.0734 3.3754 2.1281 3.8448 3.3734
C4 2.7009 1.3803 2.4072 2.7697 1.3828 2.4001 3.3754 1.0734 3.8448 2.1281 3.3734
C5 3.9845 2.3809 1.3828 2.7697 2.3924 1.3828 2.1427 3.8430 1.0751 3.3685 2.1351
C6 3.9845 2.3809 2.7697 1.3828 2.3924 1.3828 3.8430 2.1427 3.3685 1.0751 2.1351
C7 4.4943 2.7522 2.4001 2.4001 1.3828 1.3828 3.3776 3.3776 2.1359 2.1359 1.0749
H8 2.8327 2.1310 1.0734 3.3754 2.1427 3.8430 3.3776 4.2542 2.4630 4.9181 4.2665
H9 2.8327 2.1310 3.3754 1.0734 3.8430 2.1427 3.3776 4.2542 4.9181 2.4630 4.2665
H10 4.8288 3.3545 2.1281 3.8448 1.0751 3.3685 2.1359 2.4630 4.9181 4.2597 2.4623
H11 4.8288 3.3545 3.8448 2.1281 3.3685 1.0751 2.1359 4.9181 2.4630 4.2597 2.4623
H12 5.5692 3.8271 3.3734 3.3734 2.1351 2.1351 1.0749 4.2665 4.2665 2.4623 2.4623
Maximum atom distance is 5.5692Å 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 119.310 Cl1 C2 C4 119.310
C2 C3 C5 119.002 C2 C4 C6 119.002
C3 C2 C4 121.380 C3 C5 C7 120.417
C4 C6 C7 120.417 C5 C7 C6 119.781
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H8 120.045 C2 C4 H9 120.045
C3 C5 H10 119.417 C4 C6 H11 119.417
C5 C3 H8 120.953 C5 C7 H12 120.109
C6 C4 H9 120.953 C6 C7 H12 120.109
C7 C5 H10 120.166 C7 C6 H11 120.166

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