. Author manuscript; available in PMC: 2015 Oct 7.

Published in final edited form as: Phys Chem Chem Phys. 2013 Apr 19;15(25):10094–10111. doi: 10.1039/c3cp50439e

Table 6.

DFT and best-estimated harmonic IR intensities (km/mol).

Mode	Ip/ttt^a			IIn/ccc			IVn/gtt^b			IIIp/tct^b			Vn/gct			VIp/ttc^a
	Symm	DFT	best	Symm	DFT	best	Symm	DFT	best	Symm	DFT	best	Symm	DFT	best	Symm	DFT	best
24	A”	5.05	5.11	A	0.67	2.48	A	4.22	3.21	A”	0.01	0.00	A	2.88	2.30	A”	6.37	6.31
23	A”	43.31	44.31	A	14.38	16.40	A	46.62	47.45	A”	43.61	46.07	A	32.16	30.44	A”	58.18	57.41
22	A’	10.04	10.25	A	18.10	18.99	A	0.31	0.29	A’	2.06	2.38	A	11.30	12.76	A’	26.84	27.03
21	A’	30.05	30.84	A	2.16	2.48	A	13.36	13.05	A’	13.53	14.02	A	6.60	5.73	A”	77.87	84.40
20	A”	29.54	28.84	A	5.56	6.83	A	27.14	29.76	A”	22.44	20.25	A	23.08	27.30	A’	1.49	1.73
19	A’	5.90	5.88	A	5.17	6.57	A	33.52	42.06	A’	47.52	48.79	A	53.08	60.88	A”	14.52	9.60
18	A”	89.82	88.32	A	31.53	53.75	A	74.60	65.37	A”	100.45	98.91	A	83.38	71.76	A’	12.93	13.66
17	A’	75.48	88.48	A	83.11	51.85	A	159.96	137.01	A’	74.63	87.96	A	67.41	20.93	A’	22.63	33.28
16	A”	2.92	1.67	A	84.88	67.71	A	10.16	15.44	A”	139.92	115.48	A	81.51	116.96	A”	1.13	0.75
15	A’	120.24	88.85	A	24.74	58.69	A	4.39	3.84	A’	3.15	1.86	A	10.67	8.66	A’	166.17	139.38
14	A’	190.03	197.53	A	16.64	12.78	A	51.44	53.15	A’	24.13	6.35	A	29.17	37.14	A’	44.14	36.44
13	A’	112.50	106.26	A	2.22	2.10	A	205.23	203.38	A’	233.80	234.87	A	158.11	138.21	A’	3.91	11.05
12	A”	1.34	1.18	A	27.66	20.35	A	56.58	52.68	A”	1.17	1.07	A	76.15	74.63	A”	0.76	0.83
11	A’	13.45	13.94	A	7.62	10.95	A	0.42	2.06	A’	42.41	41.02	A	7.61	6.10	A’	357.17	332.67
10	A”	0.07	0.06	A	8.35	9.39	A	28.07	30.65	A’	17.42	30.16	A	43.40	44.04	A’	23.47	37.29
9	A’	14.44	22.69	A	373.57	369.21	A	23.93	28.52	A”	0.03	0.02	A	32.18	43.95	A”	0.11	0.05
8	A’	15.16	13.78	A	5.89	5.14	A	11.67	12.87	A’	3.13	2.37	A	5.13	4.43	A’	8.19	8.53
7	A’	18.59	17.31	A	31.16	30.03	A	56.86	54.71	A’	26.20	29.17	A	35.21	33.75	A’	20.61	19.98
6	A’	299.88	277.00	A	367.79	332.13	A	291.46	266.88	A’	306.66	287.52	A	332.59	310.43	A’	251.92	230.52
5	A’	16.97	14.71	A	10.71	10.73	A	39.98	31.10	A’	15.32	13.09	A	46.87	34.59	A’	27.99	24.31
4	A”	5.89	4.10	A	4.83	5.43	A	14.18	9.15	A”	4.57	3.19	A	6.41	4.63	A”	9.80	6.58
3	A’	2.17	4.00	A	284.95	230.52	A	5.44	6.24	A’	2.54	4.24	A	1.32	2.40	A’	3.45	5.55
2	A”	5.76	10.88	A	0.26	27.66	A	12.94	18.35	A”	5.96	11.28	A	6.37	12.31	A”	7.34	12.55
1	A’	58.41	70.35	A	16.53	15.94	A	70.46	76.90	A’	66.79	73.31	A	68.80	76.31	A’	44.19	53.80

Ref.⁴⁰.

Ref.⁴¹.