Infrared and Raman Spectra of C₄H₄Se and C₄D₄Se Isotopomers: A DFT-PT2 Anharmonic Study

Table 4

B3LYP/6-311G** first overtone wavenumbers (cm⁻¹) of selenophene isotopomers.

Symm.	Mode number^a	C4H4Se		C4D4Se
		Harmonic	Anharmonic	Harmonic	Anharmonic
A1	1	6488	6185	4818	4646
	2	6388	6092	4720	4544
	3	2927	2840	2873	2799
	4	2746	2690	2477	2434
	5	2206	2185	1725	1696
	6	2066	2029	1576	1563
	7	1529	1503	1382	1364
	8	919	907	892	883
A2	9	1847	1821	1531	1515
	10	1369	1363	1064	1055
	11	1104	1095	946	938
B1	12	6484	6178	4804	4645
	13	6360	6060	4689	4503
	14	3130	3044	3011	2943
	15	2535	2484	2036	1986
	16	2209	2183	1717	1697
	17	1678	1658	1465	1454
	18	1243	1214	1176	1150
B2	19	1771	1750	1388	1374
	20	1413	1407	1050	1045
	21	802	794	733	726

aSee Tables 2 and 3 for the mode description.