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. 2025 Oct 13;10(41):49074–49086. doi: 10.1021/acsomega.5c07896

2. Vibration Mode Analyses for the RbCoSOH Crystal: ωRaman = Experimental Raman Modes, ωIR = Experimental IR Modes, ωCalc = Calculated Wavenumbers at Zero K, Irrep. = Irreducible Representation, and Their Assignments.

ωRaman [cm–1] ωIR [cm–1] ωCalc [cm–1] Irrep. assignments
a-68   141 Ag trans[Rb2] + τ[Co(H2O)6] + δ[SO4]
b-89   155 Ag transop[Rb2] + τ[Co(H2O)6] + δ[SO4]
c-108   162 Bg transop[Rb2] + τ[Co(H2O)6] + δ[SO4]
d-122   179 Ag trans[Rb2] + δ[Co(H2O)6] + δ[SO4]
e-150   205 Ag δ[Co(H2O)6] + δ[SO4]
f-179   227 Bg δ[Co(H2O)6] + δ[SO4]
g-234   253 Ag δ[Co(H2O)6] + δs[SO4]
h-271   276/286 Bg/Ag δs[Co(H2O)6] + δs[SO4]
i-306   300/318 Ag δ[Co(H2O)6]
j-401   411 Bg wag[H2O] + δs[SO4]
  406 424 Bu νas[Co(H2O)6] + νs[SO4]
  433 441 Bu νs[Co(H2O)6] + νs[SO4]
  444 459 Bu νas[Co(H2O)6] + νs[SO4]
  459 469 Au wag[H2O] + δs[SO4]
k-463   438 Ag wag[H2O] + δs[SO4]
l-470   455 Ag wag[H2O] + δs[SO4]
  501 576 Bu wag[H2O]
  520 596 Bu wag[H2O]
  541 607 Au wag[H2O] + δas[SO4]
  566 658 Bu tw[H2O]
  583 682 Au tw[H2O]
  612 706 Au tw[H2O]
m-622   586 Bg wag[H2O]
  632 716 Bu tw[H2O]
n-643   613 Ag wag[H2O] + δas[SO4]
  738 797 Bu ρ[H2O]
  758 805 Au ρ[H2O]
o-785   702/715 Ag tw[H2O]
  788 845 Bu ρ[H2O]
  813 871 Bu ρ[H2O]
  849 905 Au ρ[H2O]
p-867   844/857 Ag ρ[H2O]
  872 912 Bu ρ[H2O] + νs[SO4]
  895 937 Bu ρ[H2O] + νs[SO4]
  945 944 Bu ρ[H2O] + νs[SO4]
  983 964 Au wag[H2O] + νs[SO4]
q-999   969 Bg wag[H2O] + νas[SO4]
  1087 1061 Bu wag[H2O] + νas[SO4]
r-1094   1053/1068 Ag tw[H2O] + νas[SO4]
  1099 1080 Bu tw[H2O] + νas[SO4]
  1114 1086 Au wag[H2O] + νas[SO4]
s-1122   1095 Bg wag[H2O] + νas[SO4]
  1138 1119 Bu wag[H2O] + νas[SO4]
t-1139   1122 Ag wag[H2O] + νas[SO4] + νs[SO4]
u-1168   1054 Bg wag[H2O] + νas[SO4] + νs[SO4]
  1566 1558 Au wag[H2O] + νas[SO4]
  1690 1586/1598 Au/Bu wag[H2O] + νas[SO4]
  3141 3040 Bu νs[H2O]
v-3210   3113 Bg νas[H2O]
  3222 3066 Au νs[H2O]
  3284 3137 Bu νs[H2O]
x-3330   3244 Bg νas[H2O]
  3421 3213 Bu νas[H2O]
a

Trans = translational; transop = translational out-of-phase; τ = torsion; tw = twisting; wag = wagging; ρ = rocking; δ = bending; δa = antisymmetric bending; δs = symmetric bending; νa = antisymmetric stretching; νs = symmetric stretching.