. 2016 Oct 11;113(45):12727–12732. doi: 10.1073/pnas.1607897113

Table S2.

Normal mode assignments of the symmetric COO⁻ stretching vibrations of model 1

S₁			S₂ (Mn₁ oxidized)			S₂ (Mn₄ oxidized)
Frequency (cm⁻¹)^*	Intensity (km/mol)	Assignment	Frequency (cm⁻¹)^*	Intensity (km/mol)	Assignment	Frequency (cm⁻¹)^*	Intensity (km/mol)	Assignment
1,280	144	E189	1,281	109	E189	1,262	279	E189
1,285	80	A344	1,290	108	A344	1,286	90	E333
1,307	182	E189	1,291	149	E333	1,288	73	A344
1,340	382	A344	1,330	392	A344	1,292	219	E189
1,355	70	D170	1,337	45	E189	1333	329	A344
1,363	179	E354, D342	1348	120	D342, E333	1,351	198	E333, D170
1,366	77	D61, D342	1,349	166	D342, E333	1,357	374	D170
1,368	198	D342, E354, D61, E189, A344	1,356	113	D170	1,363	39	E333, D170
1,378	76	E354, A344	1,358	250	E354	1,366	157	D170, E333
1,378	252	E189, E354	1,366	147	E189	1,367	154	D342, E189
1,380	85	E189, E354, A344	1,367	42	D61, E333	1,373	176	E189, E354, D342
1,389	195	E333	1,370	413	D170, D61, E333	1,374	151	D61, E189, D342, A344
1,400	383	D170	1,376	38	D170, A344, E333	1,374	42	D61, E189, D342, A344, E354
1,410	261	D61, D342	1,377	99	E354, D170, A344	1,377	163	E189, A344, D342, E354
1,411	113	D342, D61	1,378	211	D170, A344	1,384	224	E354
1,413	75	E189	1,409	159	D342	1,419	330	D61, D342
			1,412	198	D61	1,420	160	D342, D61
			1,421	42	E189, E333	1,448	158	E189
			1,422	106	E333, E189
			1,439	107	E189

Calculated frequencies were scaled with a factor of 0.9593 to adjust the frequency of a major peak of the calculated S₂/S₁ difference spectrum (an average spectrum of Mn₁- and Mn₄-oxidized S₂) to 1,401 cm⁻¹, where an intense negative band is located in the experimental spectrum.