Table 2.

Calculated infrared (IR) and Raman frequencies assignment of propane_⊥ (propane_||), 1-propyl (2-propyl), 1-propyl-diff (2-propyl-diff), and 1-propylene (2-propylene). Only the surface doped by one Pd atom is listed here. Modes 1–7 correspond to methylene –CH₂– rocking, dehydrogenated methyl –CH₂ wagging, C–C–C stretching, methylene –CH₂ wagging, dehydrogenated methyl –CH₂ twisting, methyl –CH₃ rocking and methyl –CH₃ deforming.

Mode	1	2	3	4	5	6	7
Propane⊥	729	881	867	1010	—	1128	1324
1-Propyl	745	894	888	1013	1089	1114	1359
1-Propyl-diff	772	889	891	1006	1080	1088	1389
1-Propylene	—	876	937	—	1088	1031	1400
Propane||	710	—	863	—	—	1136	1445
2-Propyl	—	—	871	—	—	1082	1443
2-Propyl-diff	—	—	889	—	—	1062	1449
2-Propylene	—	877	937	—	1087	1030	1444