Anharmonic Spectroscopic Investigation of Tellurophene and Its Perdeuterated Isotopomer: Application of Second-Order Perturbation Theory

Table 3

Wavenumbers of first overtones (cm⁻¹) of tellurophene isotopomers.

Symm.	Mode no.^a	C4H4Te			C4D4Te
		Calc.^b		Exp.^c	Calc.^b		Exp.^c
		𝜔	𝜈	𝜈	𝜔	𝜈	𝜈
A1	1	6474	6144		4801	4575
	2	6382	6047		4711	4516
	3	2931	2848	2851	2886	2810
	4	2683	2617	2627	2415	2343
	5	2205	2167	2160	1678	1652
	6	2019	1968	1966	1563	1541
	7	1404	1382		1279	1263	1254
	8	769	759	758	748	740
A2	9	1823	1788	1822	1505	1485
	10	1369	1322	1385	1067	1039
	11	1024	1009	1014	877	864	872
B1	12	6469	6083		4789	4598
	13	6351	6013		4679	4478
	14	3096	3019	3015	2986	2921	2916
	15	2510	2451		2004	1969
	16	2199	2154		1706	1680
	17	1611	1588		1412	1393
	18	1114	1093	1111	1049	1031	1049
B2	19	1753	1717	1768	1367	1347	1383
	20	1367	1331		1013	993
	21	716	709		657	650

aSee Tables 1 and 2 for the mode description.
^bCalculations were carried out in vacuum at the B3LYP/LANL2DZ(d,p) level.
^cLiquid phase, [12].