Some molecular properties of thiocarbonyl chloride determined by microwave spectroscopy

Abstract

A thorough investigation has been made of the microwave spectrum of thiocarbonyl chloride and lines were assigned for ³²S¹²C³⁵Cl₂, ³²S¹²C³⁵Cl³⁷Cl, ³²S¹²C³⁷Cl₂ and ³⁴S¹²C³⁵Cl₂. The r₀ structure gives the CS distance as 160.0 pm, C—Cl distance as 172.7 pm and the CCl₂ angle as 111.2°. Centrifugal distortion constants, quadrupole coupling information and a harmonic force field consistent with the centrifugal distortion and the known vibrational frequencies have been obtained. Because of a major shift of principal intertial axes between SC³⁵Cl₂ and SC³⁵Cl³⁷Cl, the orientation of the principal axes of the electric field gradient tensor can be determined precisely; there is a small but significant difference between the z-axis and the C—Cl bond direction.