Table 2.

HF monomer properties of PMOw compared to ab initio and experimental results.

	PMOw	M06-2X/MG3S	CCSD(T)/TZ2P(f,d)	Expt.
HF
rHF (Å)	0.917	0.918	0.9181	0.9172
μ (Debye)	1.80	1.88	1.821	1.803
(HF)2
Eint (kcal/mol)	−4.64	−5.13	−4.941	−4.544
$r_{\text{HF}}^A$ (Å)	0.925	0.924	0.9231	–
$r_{\text{HF}}^B$ (Å)	0.924	0.921	0.9211	–
rFF (Å)	2.72	2.72	2.731	2.72 ± 0.035
θ (°)	8.5	11.3	6.41	10 ± 65
ϕ (°)	67.3	71.8	68.81	63 ± 65
μ (Debye)	3.27	3.26	3.331	2.995

¹Reference ⁷².

²Reference ¹¹.

³Reference ¹⁰.

⁴Reference ⁷¹.

⁵Reference ¹³.