Table 1: Dipole moments (D), static electronic polarizabilities (a.u.), and first-order hyperpolarizabilities (a.u.) of thiophenea.

HFbMP2BH and HLYPPBE0B3LYPB97-1 B97X-DMP4-SDTQcExp.

0.69 (0.70)0.420.530.490.460.480.520.700.55d
68.61 (68.69)71.49701971.0472.1871.8670.6368.32
44.37 (44.51)45.1743.8143.7744.4844.3544.2544.61
75.81 (76.00)76.8476.4376.9578.0277.6876.7975.50
62.93 (63.07)64.5063.4863.9264.8964.6263.8962.8160.71e; 64.90f; 65.17g; 66.12h
28.52 (28.54)29.3629.9930.6631.0330.8329.9427.9923.25e; 31.90f; 21.56g
−5.2 (−1.7)−1.7−1.21.72.22.9−0.8−5.1
6.2 (7.3)9.49.912.812.612.39.710.9
40.4 (40.5)4.528.326.825.126.830.87.7
41.3 (46.1)12.237.041.339.942.039.713.5

The calculations were performed with the POL basis set on the MP2/6-311G geometries.
The values in parentheses refer to the HF/aug-cc-pVTZ computations.
Values taken from [23]. Basis set: 6-31G (3d) + pd.
Reference [55].
Reference [56].
Reference [57].
Reference [58].
Reference [59].