Table 2. Frequencies of the Lowest 20 Raman- and IR-Active Modes^a.

IR normal modes
10K,cell–opt				1100K,opt				1300K,opt
α	να (cm–1)	int. (au)	Sp-Ph (au)	α	να (cm–1)	int. (au)	Sp-Ph (au)	α	να (cm–1)	int. (au)	Sp-Ph (au)
6	55.323	0.311	2.331 × 10–7	4	42.411	0.303	3.905 × 10–7	4	38.137	0.335	3.787 × 10–7
8	73.267	0.509	4.399 × 10–7	9	69.518	0.383	8.549 × 10–7	9	64.171	0.430	8.199 × 10–7
11	83.461	0.220	2.453 × 10–7	10	76.013	0.140	4.069 × 10–7	10	69.467	0.072	2.448 × 10–7
13	99.240	0.446	3.330 × 10–7	12	94.864	0.862	6.695 × 10–7	12	86.907	1.0	6.289 × 10–7
15	112.346	0.395	5.968 × 10–7	15	108.685	0.0769	3.620 × 10–7	15	102.072	0.109	2.255 × 10–7
17	116.558	0.274	2.171 × 10–7	17	116.262	0.339	4.334 × 10–7	17	106.960	0.272	4.870 × 10–7
18	125.108	0.0947	2.842 × 10–7	18	120.492	0.328	1.231 × 10–7	18	113.787	0.283	6.313 × 10–8
20	145.745	0.234	8.805 × 10–8	20	125.933	0.087	2.795 × 10–7	19	115.077	0.149	4.863 × 10–7

Raman normal modes
10K,cell–opt				1100K,opt				1300K,opt
α	να (cm–1)		Sp-Ph (au)	α	να (cm–1)		Sp-Ph (au)	α	να (cm–1)		Sp-Ph (au)
4	43.313		1.130 × 10–7	5	46.320		1.430 × 10–7	5	40.497		2.427 × 10–8
5	50.872		1.648 × 10–7	6	48.492		3.037 × 10–7	6	43.222		3.545 × 10–7
7	63.349		6.260 × 10–7	7	57.788		7.608 × 10–7	7	53.353		5.580 × 10–7
9	75.290		2.357 × 10–7	8	66.991		3.717 × 10–7	8	61.592		3.906 × 10–7
10	81.218		3.927 × 10–7	11	79.998		9.584 × 10–8	11	73.577		1.711 × 10–7
12	98.285		4.581 × 10–7	13	100.610		9.038 × 10–7	13	89.691		6.472 × 10–7
14	111.392		2.764 × 10–7	14	104.128		4.613 × 10–7	14	96.560		4.950 × 10–7
16	114.618		2.050 × 10–7	16	110.094		1.703 × 10–7	16	102.096		3.003 × 10–7
19	135.847		2.568 × 10–7	19	124.879		8.979 × 10–8	20	115.669		6.292 × 10–8

^aα is the normal mode index, ν_α is the frequency, int. is the IR intensity, and Sp-Ph is the magnitude of the spin–phonon coupling coefficient.