A Quantum Chemical Study on Structures and Electronic (Hyper)polarizabilities of 2,2′-Biselenophene Rotamers

Table 1

Vibrational wavenumbers, 𝜔 (cm⁻¹), infrared intensities, 𝐼_IR (km/mol), and Raman activities, 𝐴_Raman (Å⁴/amu), of the antigauche form of 2,2′-biselenophene.

Mode no.	𝜔	𝐼IR	𝐴Raman
1	3280	0.0	378.7
2	3280	1.3	0.8
3	3227	0.2	322.4
4	3226	8.9	14.9
5	3206	17.7	5.4
6	3206	0.0	98.0
7	1631	0.2	940.4
8	1573	4.7	0.1
9	1526	1.2	1593.9
10	1515	29.4	1.3
11	1390	0.0	26.9
12	1352	4.0	0.4
13	1288	0.3	17.9
14	1241	27.9	0.6
15	1230	1.6	20.3
16	1110	1.1	0.5
17	1097	0.0	60.2
18	1072	0.4	29.2
19	1072	11.5	0.3
20	892	0.1	3.4
21	889	0.1	0.4
22	874	0.7	0.1
23	838	0.7	0.8
24	829	31.9	1.6
25	817	3.7	44.1
26	765	65.2	0.2
27	679	4.5	1.6
28	673	126.5	1.5
29	658	0.3	8.3
30	628	0.6	0.4
31	581	0.1	45.2
32	565	0.8	1.2
33	550	2.0	5.8
34	514	1.3	0.7
35	461	0.4	0.7
36	412	7.6	3.6
37	320	0.1	0.7
38	246	0.0	3.1
39	194	0.1	4.8
40	106	1.7	0.8
41	105	0.1	0.7
42	22	0.1	1.9

The calculations were carried out at the PBE0/6-31 + pdd′ level.