Density Functional Theoretical Computational Studies on 3-Methyl 2-Vinyl Pyridinium Phosphate

Table 2

Wave numbers (cm⁻¹) and relative intensities of observed and calculated Fourier infrared and Raman spectra of 3M2VPP.

Unscaled frequency (cm^−1)	Scaled frequency (cm^−1)	IR intensity	Raman activity	Band assignment description (PED (%))
3839.231	3710.616	51.2159	140.5984	ν asym (O-H) (54)
3836.701	3708.171	100.7144	66.9707	ν asym (O-H) (46)
3226.976	3118.872	23.9205	91.6865	ν asym (O-H) (95)
3213.225	3105.581	0.9295	160.0995	ν asym (C-H) (96)
3186.801	3080.043	14.3401	75.7115	ν asym (C-H) (96)
3172.228	3065.958	7.1712	112.926	ν asym (C-H) (93)
3130.385	3025.517	59.4681	131.9634	ν asym (C-H) (54)
3113.99	3009.671	11.5332	61.8349	ν sym (C-H) (50)
3107.247	3003.154	187.0633	104.438	ν sym (C-H) (82)
3086.252	2982.862	8.3904	66.7826	ν sym (C-H) (49)
3033.515	2931.893	12.621	211.6118	ν sym (C-H) (42)
1945.218	1880.054	1707.747	21.352	δ(N-H) (51)
1683.489	1627.092	115.4109	127.6561	ν (C-C) (32)
1653.911	1598.505	309.363	72.1817	ν (C-C) (20)
1631.208	1576.562	205.1555	200.4535	ν (C-C) (15)
1568.863	1516.306	385.1027	2.6362	ν (C-C) (32)
1513.435	1462.735	136.0634	10.9424	δ(H-C-H) (12)
1490.256	1440.332	9.4869	9.7149	δ(H-C-H) (13)
1489.437	1439.541	56.1753	72.3044	δ(H-C-H) (13)
1484.967	1435.22	57.956	65.349	ν(P-O) (26)
1422.962	1375.293	1.3854	12.4871	δ(H-C-H) (23)
1419.755	1372.193	61.5637	6.5647	δ(H-C-C) (13)
1366.921	1321.129	0.6227	51.4184	ν(C-C) (16)
1332.972	1288.318	4.6526	7.6211	ν(C-N) (12)
1287.937	1244.791	53.2241	10.7206	ν(C-N) (15)
1259.907	1217.7	7.5617	56.5216	ν(C-C) (12)
1236.001	1194.595	199.4374	0.9401	ν(P-O) (58)
1221.539	1180.617	53.9898	0.2654	ν(P-O) (26) (/τ(H-N-C-C) (36)
1190.452	1150.572	9.9319	4.8839	δ(H-C-C) (10)
1128.714	1090.902	19.9676	6.2068	δ(H-C-C) (16)
1109.189	1072.031	19.5795	39.2419	δ(H-C-C) (12)
1065.315	1029.627	0.7481	0.8269	δ(H-C-C) (39)
1063.82	1028.182	7.2998	7.8261	δ(H-N-C) (11)
1050.696	1015.498	371.2096	12.7771	ν(P-O) (16)
1035.493	1000.804	50.8985	1.6426	τ(H-C-C-C) (18)
1032.588	997.9965	0.8575	0.3042	τ(H-C-C-C) (40)
1019.36	985.2112	91.8015	5.831	ν(P-O) (15) δ(H-O-P) (13)
1012.457	978.5396	4.4746	5.3341	τ(H-C-C-C) (31)
1010.606	976.7502	24.3593	7.459	τ(H-C-C-C) (39)
986.0833	953.0495	255.5356	3.7348	τ(H-C-C-C) (35)
984.8057	951.8147	517.784	6.6565	τ(H-C-C-C) (16)
849.3175	820.8654	322.5763	2.467	ν(P-O) (50)
840.6951	812.5318	46.9717	4.622	ν(P-O)/δ(C-C-C) (14)
821.4817	793.9621	26.9244	0.5279	ν(P-O) (38)/δ(C-C-C)(17)
801.2227	774.3817	76.5963	20.3339	ν(P-O) (42)
797.2224	770.5154	11.4183	1.1044	τ(H-C-C-C) (13)/τ(C-N-C-C) (28)
731.3239	706.8245	299.7105	12.8903	ν(C-C) (11)
638.8264	617.4257	0.0743	1.1833	τ(H-C-C-C) (19)/τ(C-N-C-C) (15)
593.9972	574.0983	104.4292	7.774	δ(H-N-C) (14)
531.8615	514.0441	16.4713	7.2788	ν(C-C) (15)
507.6132	490.6082	206.5732	5.752	ω(O-H)/ω(O-P-O) (16)
497.2902	480.631	51.7388	1.9153	δ(H-O-P) (11)
494.3387	477.7784	16.5827	1.6197	ω(H-O-P) (11)/τ(H-C-C-C) (10)
483.3281	467.1366	50.6303	2.0877	τ(O-O-O-P) (26)
456.1658	440.8842	66.6765	1.7577	τ(O-O-O-P) (27)
442.7693	427.9365	3.9289	0.4109	τ(O-O-O-P) (18)
406.9055	393.2742	7.602	0.4082	τ(H-O-P-O) (24)
350.1837	338.4525	5.3613	4.5604	τ(H-O-P-O) (19)
344.8172	333.2658	8.1188	1.7445	ω(O-O-O-P) (19)
277.187	267.9012	74.5551	0.1594	τ(C-C-C-C) (25)/τ(H-O-P-O) (41)
261.6002	252.8366	3.365	0.6734	τ(C-C-C-C) (12)/(C-C-N-C)(20)
245.9159	237.6777	0.5094	5.0403	τ(C-N-H-O) (20)
220.2828	212.9033	192.3981	1.6911	τ(H-O-P-O) (30)
178.0645	172.0993	2.4475	0.8118	τ(C-C-N-C) (14)/τ(O-O-O-P) (13)
173.0998	167.301	20.3573	1.6346	τ(C-C-N-C) (14)/τ(O-O-O-P) (13)
166.1433	160.5775	3.3157	2.0295	τ(H-C-C-C) (16)
120.4188	116.3848	7.9522	0.4634	τ(H-N-C-C) (13)/τ(C-C-C-C) (14)
94.6788	91.50706	0.588	0.4054	τ(C-C-C-N) (27)
87.8298	84.8875	0.4609	0.379	τ(C-C-C-N) (45)
62.5897	60.49295	2.4308	2.2013	τ(H-O-P-O) (10)
36.5715	35.34635	0.6811	2.168	τ(C-N-H-O) (20)
28.0033	27.06519	2.5026	1.8538	τ(C-N-H-O) (72)