Table 2. Experimental and Calculated Wavenumbers (cm^–1) for Compound 14.

		calculated IR by B3LYP/6-311**				calculated IR by B3LYP/6-311**
mode	experimental IR	unscaled	scaled	mode	experimental IR	unscaled	scaled
1		33.07	32.51	36		1171.60	1151.69
2		46.69	45.90	37		1200.45	1180.04
3		79.62	78.27	38		1219.70	1198.96
4		124.43	122.31	39		1245.64	1224.46
5		143.21	140.78	40		1286.82	1264.95
6		169.39	166.51	41		1306.73	1284.51
7		177.07	174.06	42		1364.00	1340.81
8		235.44	231.43	43	1357.93	1384.02	1360.49
9		288.57	283.66	44		1439.47	1415.00
10		291.24	286.29	45		1444.20	1419.65
11		348.94	343.01	46		1460.58	1435.75
12		369.19	362.92	47	1465.95	1512.64	1486.93
13		376.14	369.74	48		1538.27	1512.12
14		444.47	436.91	49	1570.11	1599.41	1572.22
15		461.42	453.57	50		1626.21	1598.56
16		506.24	497.63	51		1644.88	1616.92
17		553.41	544.00	52		1650.97	1622.90
18		558.33	548.84	53		1682.28	1653.68
19		578.97	569.13	54		1692.26	1663.49
20		638.34	627.48	55		1721.25	1648.95
21	665.46	657.89	646.70	56		1725.96	1653.47
22	715.61	722.32	710.04	57		1738.93	1665.90
23		737.00	724.47	58		1757.39	1683.58
24		755.47	742.62	59	1718.63	1804.81	1729.00
25	786.98	770.95	757.85	60		1809.16	1733.18
26	835.21	840.12	825.84	61		1873.55	1794.86
27	883.43	856.11	841.56	62		1934.41	1853.16
28		927.50	911.73	63		3144.55	3012.48
29		986.32	969.55	64		3146.35	3014.21
30	1006.88	1030.97	1013.45	65		3150.33	3018.02
31		1052.82	1034.93	66		3151.00	3018.66
32	1072.46	1100.22	1081.51	67		3153.79	3021.33
33		1103.17	1084.42	68		3158.79	3026.12
34		1132.09	1112.84	69	3064.99	3164.93	3032.00
35		1139.92	1120.54	70