Table 1. Experimental Spectroscopic Parameters for Testosterone’s Detected Conformer along with Plausible Configurations I and II^a Calculated at the B3LYP-GD3/6-311++G(d,p) Level of Theory.

		configuration I			configuration II
	experimental	1	2	3	4	5	6
Ab	785.3463(11)h	789	787	788	667	665	666
B	168.66869(21)	168	168	169	182	182	182
C	153.72059(18)	153	153	153	171	171	172
|μa|	observed	3.4	3.8	4.9	3.0	3.6	4.4
|μb|	observed	0.8	0.7	0.6	0.5	1.2	0.9
|μc|	observed	1.1	2.8	0.8	2.1	3.6	1.4
σc	19.0
Nd	404
ΔEe		0	24	73	492	523	556
ΔEZPEf		0	45	64	546	595	598
ΔGg		0	67	62	596	664	642

^aSee text for details.

^bA, B, and C represent the rotational constants (in MHz); μ_a, μ_b, and μ_c are the electric dipole moment components (in D).

^cRMS deviation of the fit (in kHz).

^dNumber of measured transitions.

^eEnergies (in cm^–1) relative to the global minimum calculated at the B3LYP-GD3BJ/6-311++G(d,p) level of theory.

^fEnergies (in cm^–1) relative to the global minimum, taking into account the zero-point energy (ZPE), calculated at the B3LYP-GD3BJ/6-311++G(d,p) level of theory.

^gGibbs energies (in cm^–1) relative to the global minimum calculated at 298 K at the B3LYP-GD3BJ/6-311++G(d,p) level of theory.

^hStandard error in parentheses in units of the last digit.