Table 2: Dipole moments (D), static electronic polarizabilities (a.u.), first-order hyperpolarizabilities (a.u.), and second-order hyperpolarizabilities (a.u.) of 2,2′-bithiophene rotamersa.

anti-gauche syn-gauche
HFMP2BH and HLYPHFMP2BH and HLYP

0.520.310.401.210.720.93
178.53184.76186.63177.29183.13184.95
84.8586.7284.30125.80127.96126.58
127.99129.81128.6886.7388.6586.27
130.46133.76133.20129.94133.25132.60
81.7185.2889.2278.7082.2985.98
2.7 7.00.00.00.0
29.930.332.20.00.00.0
16.1 7.00.00.00.0
0.00.00.045.731.559.0
0.00.00.022.5 27.0
0.00.00.040.816.321.9
48.723.946.2109.043.8107.9
10212890352
2182422464
2139221216
1331212960
64327744
75366928
3998137859

The calculations were performed with the POL basis set on the MP2/6-311G** geometries.
bThe HF/POL value of the thiophene monomer is calculated to be 14850 a.u..