Terahertz Time Domain, Raman and Fourier Transform Infrared Spectroscopy of Acrylamide, and the Application of Density Functional Theory

Table 1

List of all DFT intramolecular vibrational modes along with assignment with FTIR, Raman, and PED.

S. no.	DFT (cm^−1)	FTIR (cm^−1)	Raman (cm^−1)	PED (%) most significant normalized PED
1	(92.94)Unscaled; (87.1)Scaled	—	—	CCt (76),; CHob (10)
2	(275.05)Unscaled; (285.3)Scaled	—	307	CNob (49),; CNH (20),; CNt (8),; CCC (7)
3	(330.08)Unscaled; (327.8)Scaled	—	Absent	CNob (62),; CNH (26)
4	(431.60)Unscaled; (430.1)Scaled	—	Absent	COob (30),; CHob (21),; CCt (18),; CNt (10)
5	(527.19)Unscaled; (532.0)Scaled	508	509	CNt (55),; CC (12),; CCO (9),; NCO (6),; CNH (6),; CNob (5)
6	(559.39)Unscaled; (569.4)Scaled	623	615	CNt (25),; NCO (20),; CC (14),; CNH (13),; CCO (8)
7	(590.55)Unscaled; (597.3)Scaled	661	Absent	CNH (22),; NCC (18),; CCH (10),; CCC (9),; CHob (8),; CCt (8)
8	(819.3)Unscaled; (798.8)Scaled	817	812	CC (42),; CN (22),; CNH (12),; CCH (8)
9	(823.28)Unscaled; (811.4)Scaled	840	845	COob (57),; CCt (17),; CHob (12)
10	(986.46)Unscaled; (976.7)Scaled	962	959	CCob (97)
11	(1038.56)Unscaled; (1006.5)Scaled	989	1050	CCt (53),; CHob (43)
12	(1043.85)Unscaled; (1029.7)Scaled	1051	1053	CCH (43),; CN (31),; CNH (20)
13	(1113.69)Unscaled; (1132.6)Scaled	1137	1145	CNH (70),; CCH (10),; CO (9)
14	(1310.66)Unscaled; (1297.2)Scaled	1280	1283	CCH (72),; CC (20)
15	(1359.85)Unscaled; (1351.1)Scaled	1352	Absent	CN (31),; CNH (28),; CC (16),; NCO (9),; CCO (7),; CCH (6)
16	(1455.77)Unscaled; (1430.8)Scaled	1429	1432	HCH (35),; CCH (33),; CC (26)
17	(1618.2)Unscaled; (1603.9)Scaled	1614	1587	CC (55),; CO (17),; HCH (13),; CCH (11)
18	(1681.96)Unscaled; (1634.6)Scaled	Absent	1636	CNH (62),; CO (17),; CC (13)
19	(1750.54)Unscaled; (1679.0)Scaled	1674	1680	CO (51),; CNH (22),; CC (9),; CN (9)
20	(3139.86)Unscaled; (2941.7)Scaled	2813	Absent	CH (99)
21	(3182.91)Unscaled; (2980.8)Scaled	3034	—	CH (99)
22	(3222.77)Unscaled; (3017.6)Scaled	3102	—	CH (100)
23	(3588.71)Unscaled; (3210.5)Scaled	3191	—	NH (100)
24	(3716.11)Unscaled; (3327.7)Scaled	3347	—	NH (100)

Ob: out of plane bending, t: torsion, Unscaled: raw DFT values without any scaling, Scaled: scaled with MOLVIB.
Note: animation of all of these vibrational modes can be found in the Supplementary Material available online at http://dx.doi.org/10.1155/2013/148903.