Prediction of Mechanism and Thermochemical Properties of O₃ + H₂S Atmospheric Reaction

Table 2

Vibrational frequencies of all species at B3LYP/6-311++G(3df,3pd) level of theory.

Species	Frequency (cm^−1)
H2S	1210 (1183), 2695 (2615), 2708 (2626)
TS1	326i, 102, 198, 265, 355, 602, 694, 911, 1234, 1432, 1927, 2680
TS2	750i, 196, 344, 358, 424, 481, 639, 685, 763, 1281, 2016, 3774
TS3	1111i, 190, 331, 398, 476, 644, 775, 1031, 1113, 1162, 1484, 2701
TS4	1432i, 358, 411, 469, 501, 566, 695, 880, 1094, 1125, 1589, 3785
TS5	500i, 70, 167, 213, 272, 476, 535, 752, 1208, 1328, 2684, 3107
TS6	918i, 378, 1162
C1	45, 52, 68, 127, 169, 218, 752, 1201, 1211, 1231, 2696, 2709
C2	227, 248, 287, 393, 538, 575, 904, 1040, 1221, 2665, 3766
C3	58, 124, 142, 196, 236, 419, 502, 826, 1093, 1633, 3754, 3876
H2SO–O2	32, 1014, 49, 65, 2616, 99, 1619, 129, 1190, 755, 3791, 472
HSOOOH	71, 264, 392, 435, 519, 585, 770, 968, 1028, 1427, 2593, 3684
O3	753 (716), 1213 (1089), 1264 (1135)
^3O2	1646 (1556)
H2SO	487, 759, 1015, 1195, 2610, 3797
HSO	1013, 1091, 2426
HOO	1171, 1435, 3604