Prediction of Tetraoxygen Reaction Mechanism with Sulfur Atom on the Singlet Potential Energy Surface

Table 3

The vibrational frequencies (cm⁻¹) of the reactants, products, and transition states calculated at the B3LYP level. The value in parentheses refers to experimental data [35].

Species	Frequencies (B3LYP)
^1O4	198, 519, 547, 810, 1432, 1624
^3O4	248, 279, 398, 626, 1471, 1637
IN1	246, 332, 414, 521, 567, 759, 776, 984, 1041
IN2	156, 184, 370, 546, 554, 666,791, 842, 1010
IN3	73, 254, 411, 602, 652, 775, 921, 930, 1301
IN4	17, 47, 52, 57, 121, 521, 1177, 1371, 1633
TS1	−378, 202, 242, 410, 546, 608, 696, 929, 1042
TS2	−163, 93, 174, 251, 369, 696, 759, 921, 1012
TS3	−591, 93, 369, 399, 520, 608, 767, 970, 1052
TS4	−152, 265, 355, 420, 576, 795, 874, 992, 1233
TS5	−455, 188, 290, 424, 488, 690, 906, 1250, 1442
TS6	−281, 304, 334, 384, 479, 979,986, 1110, 1130
OOSOO	74, 80, 235, 317, 343, 694, 706, 925, 1005
SO2	519 (518), 1178 (1151), 1377 (1362)
O2  (^1Δg)	1634 (1484)
SO4  (C2v)	310, 478 (490), 485 (498), 497, 678 (611), 737 (777), 967 (927), 1279 (1267), 1447 (1437)
SO4  (C3v)	243, 244, 298, 308, 477, 994, 1035, 1088, 1089