Table 2.

Calculated deuterium quadrupole coupling constants (kHz) for small molecules.

Molecule	Method Aa	Method Bb	MP4c	B3LYPd	Expt.c
H2O	316.2	304.5	320.3		307.9
	−138.6	−132.6	−139.3		−133.1
	−177.6	−171.9	−180.9		−174.8
HF	355.6	346.8	363.0		354.2
CH4	196.0	190.2	197.6		191.5
HCCH	223.6	217.1	224.2		203.5±10
HCCCN	219.7	213.0	225.4		203.5±1.5
C6H6	198.4	192.1(187.6)e		202.9(192.2)	186.1±1.8f
	−92.5	−89.6(−88.1)e		−95.8(−90.7)	−88.9±2.3f
	−105.9	−102.5(−99.6)e		−107.2(−101.5)	−97.2±2.3f
	η=0.068	η=0.067(0.061)e		η=0.056	η=0.046±0.017

^aB3LYP/6−311++G(2df,2pd)//B3LYP/6−311G**, this work (method/basis set for the property//method/basis set for the geometry).

^bB3LYP/aug+cc-pVTZ//B3LYP/6−311G(2df,2pd), this work.

^cGerber and Huber³⁰. Note that different basis sets were used for H₂O, HF and CH₄ and the other two molecules.

^dBailey³¹, B3LYP/6−31G(df,3p)//experiment. The numbers in parentheses are the scaled values.

^eValues in parentheses have been corrected for zero-point vibrational effects; see Results and discussion.

^fJans-Bürli et al.³⁷. Our calculations confirm that these authors interchanged the x and y components of the tensor; this table shows the correct assignment. Bürgi et al.³⁸ obtain a value near 180 kHz for the zz component in solid C₆D₆; re-analyzing the data of Pyykkö and Lähteenmäki³⁹ also yields 179.3±2.8 kHz.