Table 14.

Rotational constants and quartic distortion constants for C₃H₆ (in cm⁻¹)

	B3LYP[a]	Best theo.	Expt.
Be	0.67034	0.67807[b]	—
B0	0.66342	0.67104	0.67024[b,c,d]
	0.00692	0.00702
Ce	0.41890	0.42414[b]	—
C0	0.41405	0.41914	0.41770[b,c]
			0.41881[d]
	0.00485	0.00500
	0.95346	0.93288[e]	0.96668[d,e,f,g]
	−1.23376	−1.18929	−1.24924
	0.47968	0.45564	0.48619

[a] SNSD basis set.

Refs.: [b]²⁰⁰; [c]²⁰¹; [d]¹⁷⁰; [e]²⁰²; [f]²⁰³.

[g] Ground state observed values.