TABLE V.

Corrections for the best theoretical estimate (BTE) of the equilibrium structure (r_e) of thiophene and comparison with the r_e^SE structure.

	Basis set	Correlation	Relativistic	DBOC	Sum of
	correction [Eq. (4)]	correction [Eq. (5)]	correction [Eq. (6)]	[Eq. (7)]	corrections [Eq. (8)]	CCSD(T)/cc-pCV5Z	BTE	reSE a
RS1–C2 (Å)	−0.000 756	0.001 481	−0.000 052	0.000 009	0.000 682	1.709 44	1.710 13	1.710 49 (18)
RC2–C3 (Å)	−0.000 093	0.000 705	−0.000 355	0.000 012	0.000 269	1.366 32	1.366 59	1.365 64 (31)
RC2–H (Å)	−0.000 026	0.000 090	−0.000 100	0.000 135	0.000 099	1.076 33	1.076 43	1.077 14 (17)
RC3–H (Å)	−0.000 055	0.000 103	−0.000 111	0.000 130	0.000 067	1.078 60	1.078 67	1.078 56 (14)
1/2 AC2–S1–C5 (deg)	0.011 523	−0.015 291	−0.011 943	0.001 172	−0.014 540	46.051	46.036	46.024 (7)
AS1–C2-C3 (deg)	−0.005 025	0.005 053	0.015 810	−0.001 276	0.014 561	111.596	111.610	111.608 (16)
AS1–C2–H (deg)	0.000 635	−0.015 990	−0.031 264	0.001 444	−0.045 175	120.286	120.241	120.065 (28)b
AC2–C3–H (deg)	−0.002 507	−0.005 022	0.003 706	−0.001 211	−0.005 033	123.416	123.411	123.414 (23)
AC2–S1–C5 (deg)	0.023 045	−0.030 583	−0.023 887	0.002 345	−0.029 079	92.101	92.072	92.047 (15)c

^aUncertainty reported is 2σ.

^bA_S1–C2–H has the greatest discrepancy between theory and experiment.

^cParameter calculated from r_e^SE with propagated error.