Molecular Structure and Vibrational Spectra of 2-Ethylhexyl Acrylate by Density Functional Theory Calculations

Table 3

Frequencies and PEDs of s-trans 2-ethylhexyl acrylate.

Number^b	Observed (cm^−1)	DFT/6-311+G**  Unscaled (cm^−1)	Scaled (cm^−1)	Intensity (km⋅mol^−1)	Assignment (%PED)^a
1	—	29.5569	29,79981	1.3888	τ (C21C24) (95)
2	—	31.2922	31,54848	1.2915	τ (C21C24) (100)
3	—	45.3002	45,66086	0.0227	τ (C21C24) (91); τ (O8C9) (6)
4	—	69.075	69,59818	0.0113	τ (C21C24) (98)
5	—	91.6561	92,31657	0.7304	ρ (C14H2) (64); τ (C9C12) (19); τ (C24C21) (15)
6	—	106.795	107,53821	0.0788	τ (C12C14) (92)
7	—	116.406	117,19786	0.4606	τ (O8C9) (90); τ (C21C24) (7)
8	—	128.002	128,84855	0.7652	τ (C21C24) (99)
9	—	137.7311	138,62015	0.0737	τ (C24C21) (94)
10	—	188.6176	189,67867	2.4795	τ (C24C21) (53); O (O8C9) (44)
11	—	196.4898	197,56995	2.2280	ρ (C9H2) (82); τ (C9C12) (13)
12	—	234.6	235,74391	1.7535	ρ (C30H3) (90); τ (C21C24) (7)
13	—	249.5865	250,74252	3.2507	ρ (C30H3) (78); τ (C12C21) (19)
14	—	262.3636	263,52416	1.2259	ρ (C9H2) (72); ρ (C17H3) (22)
15	—	274.1636	275,32362	0.5126	τ (C12C21) (96)
16	—	335.2283	336,31302	0.4554	δ (C21C12C14) (93)
17	—	354.6136	355,649	0.1655	δ (C21C12C24) (95)
18	—	406.411	407,25451	2.5402	δ (C9C12C14) (92)
19	—	471.3032	471,78287	1.0320	ρ (C9C12C14) (70); δ (C9C12C21) (12); ρ (C14H2) (11)
20	—	509.8943	510,09251	0.4733	y (C1H2) (86); O (C6O8) (12)
21	—	514.0157	514,18098	7.3067	ρ (C12C14C17) (38); ρ (C9C12C21) (15); ρ (C12C21) (14); ρ (C14C12H13) (13); ρ (C1H2) (8); δ (C12C21C24) (7);
22	—	550.859	550,70531	2.2808	ρ (C9C12C14) (78); ρ (C6O8C9) (9); ρ (C1H2) (6);
23	—	636.0175	634,9572	1.9146	ρ (O8C9C12) (97);
24	727 (m)	728.4338	726,12214	4.3677	ρ (C9C12C21) (92);
25	—	778.027	774,92902	0.6843	ρ (C9C12C21) (98);
26	770 (m)	785.397	782,17532	1.8732	ρ (C21H2) (59); ρ (C14H2) (36);
27	811 (m)	832.1364	828,08904	21.5147	y (C1H2) (94); ρ (C9H2) (5);
28	852 (w)	850.1904	845,80503	3.4731	ρ (C9C12C21) (47); ρ (C9H2) (27); ρ (C1H2) (15); ν (C14C17) (5);
29	896 (w)	901.7561	896,3468	0.9206	ρ (C9C12C21) (73); ρ (C21C24C27) (14);
30	909 (w)	906.5632	901,05403	1.3451	ρ (C9C12C21) (46); ρ (C9H2) (35); ρ (C12C14C17) (9);
31	933 (sh)	917.0283	911,29911	7.6343	ρ (O7C6O8) (86); ρ (C9H2) (10);
32	962 (m)	947.0255	940,64585	6.0649	ρ (C6O8C9) (99);
33	—	972.6775	965,71834	7.0484	ρ (C6O8C9) (99);
34	984 (m)	1001.2212	993,59199	34.4957	ω (C1H2) (52); ν (C1C4) (15); δ (C4C6O8) (15); ν (C12C21) (15)
35	1015 (sh)	1017.1676	1009,15249	7.0006	ν (C12C21) (92)
36	—	1021.9635	1013,83071	3.5045	ν (C21C24) (85); δ (C9C12O14) (9)
37	1025 (sh)	1029.9052	1021,57589	18.5130	y (C1H2) (97)
38	—	1040.755	1032,15388	0.3554	ν (C21C24) (70); ν (C9C12) (14); y (C21H2) (5)
39	—	1060.8287	1051,71458	5.5936	y (C21H2) (58); ρ (C14C12H13) (29); ρ (C14H2) (7)
40	—	1064.0573	1054,85945	18.8097	ν (C21C24) (88); ν (C14C17) (8)
41	1057 (m)	1076.7989	1067,26727	192.6571	ν (C9O8) (82); ν (C14C17) (13)
42	1060 (sh)	1089.5069	1079,6371	4.6500	ρ (C9H2) (40); δ (C9C12C21) (30); ω (C27H2) (25)
43	1116 (w)	1150.6075	1139,03825	1.4631	ρ (C9C12H13) (51); δ (C9C12C21) (42)
44	1191	1168.2621	1156,17915	3.2253	ρ (C14C12H13) (72); ω (C21H2) (16); ρ (O8C9C12) (9)
45	—	1185.0265	1172,44634	0.1695	δ (C9C12C14) (94)
46	—	1242.923	1228,55525	1.7298	y (C21H2) (89)
47	—	1258.238	1243,37912	1.1546	ρ (C9C12C21) (35); ω (C21H2) (35); ω (C9H2) (27)
48	—	1280.1017	1264,52842	77.9146	ω (C21H2) (47); ρ (C9C12C21) (37); ρ (C9H2) (27);
49	1272	1283.202	1267,52616	351.6365	ω (C21H2) (60); y (C14H2) (27); y (C9H2) (10)
50	—	1299.1286	1282,92094	4.4292	y (C9H2) (72); y (C21H2) (26);
51	1295	1311.7811	1295,14505	7.2842	y (C14H2) (99)
52	—	1318.75	1301,87577	6.8204	y (C14H2) (100)
53	—	1326.4691	1309,3292	0.1479	y (C21H2) (97)
54	—	1336.2199	1318,74163	0.4090	y (C24H2) (94); y (C21H2) (5)
55	1340	1359.997	1341,68063	1.0793	ω (C21H2) (86); ρ (C21C12C14) (7); ω (C9H2) (5)
56	—	1380.0145	1360,97825	0.4801	ρ (C9C12C21) (43); δ (C9H12) (28); ω (C21H2) (25)
57	1357	1393.1134	1373,59902	2.8872	ω (C9H2) (50); ω (C14H2) (23); δ (C21C12H13) (12); ω (C21H2) (86)
58	—	1404.3849	1384,45461	0.9476	ω (C21H2) (86); ω (C9H2) (12)
59	—	1411.9509	1391,73911	0.8054	ω (C9H2) (85); ω (C21H2) (14)
60	1381	1414.5333	1394,225	5.0233	ω (C21H2) (54); ω (C9H2) (45)
61	—	1417.3104	1396,89807	0.8100	ω (C21H2) (89); ω (C9H2) (8)
62	1408	1441.4398	1420,11302	30.5726	ω (C9H2) (93); ω (C21H2) (5)
63	—	1483.1028	1460,15241	2.0326	δ (C9H2) (38); δ (C21C12H13) (18); δ (C24C21C12) (15); δ (C14H2) (13); δ (C24H2) (7); δ (C21H2) (6)
64	—	1487.6468	1464,51591	0.4300	δ (C21C12H13) (33); δ (C27H2) (28); δ (C24H2) (20); δ (C21H2) (10)
65	—	1491.6884	1468,3964	1.2432	δ (C21H2) (54); δ (C9H2) (21); δ (C27H2) (11)
66	—	1500.0764	1476,44833	2.4692	δ (C24H2) (32); δ (C21C12H13) (24); δ (C27H2) (8); δ (C30H3) (8); δ (C21H2) (6)
67	—	1500.718	1477,06413	7.0795	δ (C30H3) (75); δ (C9H2) (11); δ (C27H2) (6)
68	—	1502.5266	1478,79993	8.9950	δ (C9H2) (74); δ (C17H3) (21)
69	1464	1508.1671	1484,21269	9.8400	δ (C27H2) (26); δ (C30H3) (22); δ (C21H2) (14); δ (C17H3) (14); δ (C24H2) (11)
70	—	1511.6225	1487,52807	10.5533	δ (C21H2) (73); δ (C21C12H13) (6); δ (C24H2) (5); δ (C17H3) (5)
71	—	1514.069	1489,8752	5.6625	δ (C24H2) (30); δ (C21H2) (29); δ (C21C24C27) (20); δ (C27H2) (9)
72	1619	1678.7098	1647,38009	28.7096	ν (C1C4) (52); ν (C4C6) (22); δ (C9C12H13) (11); δ (C21H2) (8)
73	1727	1766.8533	1731,34006	315.5882	δ (C9C12C21) (63); ν (C4C6) (16); δ (C21H2) (6); ν (C6O7) (6)
74	—	2995.932	2875,69419	2.0873	ν (C24H2) (35); ν (C14H2) (34); ν (C21H2) (25)
75	—	2998.467	2878,00355	0.6759	ν (C24H2) (40); ν (C12H13) (29); ν (C21H2) (12); ν (C14H2) (10)
76	—	3001.649	2880,90203	13.5187	ν (C21H2) (92)
77	—	3005.3152	2884,24116	13.2101	ν (C24H2) (87); ν (C24H2) (8)
78	2861	3013.385	2891,58948	58.5964	ν (C21H2) (45); ν (C30C32) (36); ν (C12H13) (12)
79	2875	3017.8939	2895,69433	47.2871	ν (C30C32) (96)
80	—	3023.6248	2900,91073	21.1397	ν (C14H12) (46); ν (C17H19) (32); ν (C17H18) (17)
81	—	3026.0401	2903,10887	15.9088	ν (C12H13) (30); ν (C17H19) (27); ν (C17H18) (13); ν (C30C32) (12)
82	—	3034.55	2910,85214	32.9164	ν (C21H2) (66); ν (C14H2) (28)
83	—	3040.4085	2916,18149	4.0314	ν (C21H2) (55); ν (C30H32) (27); ν (C12H13) (7)
84	—	3043.7899	2919,25696	26.3738	ν (C21H2) (98)
85	—	3060.9167	2934,82854	50.3404	ν (C21H2) (85); ν (C30C32) (12)
86	2931	3078.6333	2950,92629	82.4131	ν (C30C32) (95)
87	—	3083.3975	2955,25341	44.1245	ν (C30C32) (93)
88	—	3084.2781	2956,05315	36.9537	ν (C17H19) (67); ν (C17H18) (18); ν (C21H2) (9)
89	—	3088.9498	2960,29541	15.1201	ν (C21H2) (52); ν (C9H2) (14); ν (C12H13) (14); ν (C14H2) (8); ν (C17H19) (7)
90	2961	3093.0704	2964,03663	59.5099	ν (C17H19) (36); ν (C14H2) (28); ν (C17H20) (10); ν (C21H2) (10); ν (C17H18) (8); ν (C9H2) (6)
91	3038	3146.2567	3012,27655	5.2018	ν (C1C4) (50); ν (C1H2) (31); ν (C1H3) (10)
92	3069	3185.7999	3048,08243	3.4136	ν (C4H5) (57); ν (C4C6) (23); ν (C1C4) (14)
93	3104	3237.707	3095,00628	4.4771	ν (C1H2) (70); ν (C1H3) (11); ν (C4H5) (7)

 ^aAssignments and potential energy distribution (PED) (contributing ≥ 5%) for vibrational normal mode. Types of vibration: ν: stretching; δ: deformation; ο: out-of-plane bending; ω: wagging; y: twisting; ρ: rocking; τ: torsion; w: weak; m: medium; sh: shoulder.
^bNormal mode number.