Benzene Ring Distortion by One Substituent. Microwave Determination of the Complete Structure of Benzonitrile

Abstract

Microwave spectra of benzonitrile, C₆H₅CN, and 9 isotopic species are reported. Moments of inertia of these 10 molecules are combined to give the r_s structure of benzonitrile. The final structure is: C(1)C(2) = 1.391 Å, C(2)C(3) = 1.393 Å, C(3)C(4) = 1.400 Å, C(1)C(7) = 1.455 Å, C≡N = 1.159 Å, C(2)H(2) = 1.069 Å, C(3)H(3) = 1.082 Å, C(4)H(4) = 1.081 Å, C(6)C(1)C(2) = 122.5°, C(1)C(2)C(3) = 118.45°, C(2)C(3)C(4) = 120.3°, C(3)C(4)C(5) = 120.0°, C(1)C(2)H(2) = 121.8°, C(4)C(3)H(3) = 119.9°.