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

Table 2

Frequencies and PEDs of s-cis 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	—	30.5017	30,7519	0.1860	τ (O8C9) (63); τ (C9C12) (35);
2	—	36.7273	37,02484	1.9384	τ (C9C12) (83); τ (O8C9) (17)
3	—	48.2766	48,65862	1.2435	τ (C9C12) (98)
4	—	74.7391	75,29828	0.0096	ρ (C30H3) (62); τ (C9C12) (17); τ (O8C9) (7); ρ (C14H2) (7)
5	—	93.1493	93,81827	0.7602	τ (C9C12) (84); ρ (C14H2) (15)
6	—	99.6177	100,32262	0.6102	τ (C9C12) (76); τ (C9C12) (21)
7	—	115.9962	116,78605	0.2949	τ (C9C12) (94)
8	—	133.8201	134,69244	0.7707	τ (C9C12) (43); ρ (C27H3) (31); ρ (C9H2) (15)
9	—	146.1924	147,11591	0.0469	τ (C9C12) (58); ρ (C9H2) (17); ρ (C14H2) (16)
10	—	201.0708	202,16112	1.8808	τ (C9C12) (89); δ (C6O8C9) (5)
11	—	213.9423	215,05753	2.7336	τ (C9C12) (98)
12	—	234.1345	235,27792	0.6986	ρ (C30H3) (94)
13	—	253.7618	254,91989	1.2866	ρ (C30H3) (99)
14	—	265.4468	266,60766	0.7334	τ (C9C12) (83); ρ (C30H3) (14)
15	—	285.1163	286,27176	3.5548	ρ (C30H3) (78); τ (C9C12) (18)
16	—	315.7568	316,87874	0.5814	ρ (C9H2) (89); ρ (C17H3) (6)
17	—	355.1126	356,14657	0.2263	ρ (C17H3) (36); ρ (C9C12C14) (31); ρ (C9H2) (19)
18	—	375.9666	376,93349	4.3994	ρ (C24C27C30) (27); ρ (C9C12C14) (23); ρ (C17H3) (17); δ (C21C24C27) (10); ρ (C9C12H13) (10); δ (C21H2) (8)
19	—	470.318	470,80422	0.6863	ρ (C9C12C21) (72); ρ (C17H3) (11); ρ (C9H2) (5);
20	—	512.0856	512,26637	6.2054	ρ (C9C12C14) (80); ρ (C9H2) (7); δ (C21C12C14) (6)
21	—	527.3488	527,40376	0.1504	ρ (C9H2) (87); O (C6O7) (9)
22	—	533.9978	533,99558	1.1100	ρ (C9C12C14) (77); ρ (C6O8C9) (8)
23	—	681.189	679,55184	3.1928	ρ (C9C12C14) (42); δ (O7C6C4) (42); ρ (C6O8C9) (5)
24	731 (m)	731.2122	728,8586	4.5137	ρ (C21C24C27) (99)
25	748 (sh)	779.5982	776,474	1.0039	ρ (C27H2) (65); ρ (C9C12C14) (18); ρ (C14H2) (12)
26	770 (m)	786.3101	783,07298	1.6507	ρ (C27H2) (36); ρ (C21H2) (32); ρ (C14H2) (23); ρ (C17H3) (8)
27	811 (m)	829.5925	825,59191	24.9487	ρ (C9H2) (73); O (C6O7) (21); y (C1H2) (8)
28	852 (w)	852.3514	847,92486	3.0736	ρ (C9C12C21) (82); ρ (C9H2) (16)
29	896 (w)	901.6472	896,24016	1.0870	ρ (C9C12H21) (62); ω (C24H2) (16); y (C21H2) (9); δ (C30H3) (8)
30	—	906.8585	901,34317	1.0553	ρ (C9C12H21) (86); ρ (C9H2) (10)
31	909 (w)	917.2167	911,48352	7.2928	ρ (C9H2) (58); ω (C27H2) (27); ρ (O7C6O8) (12)
32	933 (sh)	947.8927	941,49381	5.9570	δ (C14C12H3) (50); ω (C27H2) (46)
33	962 (m)	983.6705	976,45643	25.1442	ρ (C9C12H13) (83); δ (C6O8C9) (21); y (C21H2) (14); y (C27H2) (11); y (C14H2) (11)
34	984 (m)	1006.9955	999,22751	25.5334	ω (C1H2) (84); y (C14H2) (10)
35	—	1016.9241	1008,91495	5.1103	ρ (C14H2) (41); ρ (C9C12C21) (24); δ (C12C21C24) (23); ρ (C17H3) (7)
36	1015 (sh)	1023.2765	1015,11136	26.0306	ο (C4H5) (99)
37	—	1025.8451	1017,61651	1.9504	δ (C9C12C14) (98); ν (C9O8) (5)
38	1025 (sh)	1045.9956	1037,26182	27.8636	y (C24H2) (42); ν (C9C12) (42); ν (O8C9) (6)
39	—	1062.1068	1052,95957	0.4109	ρ (C14C12H13) (83); ν (C27C30) (12)
40	—	1065.9864	1056,73835	0.4863	ν (C14C17) (83); ν (C24C27) (11)
41	—	1083.5238	1073,81387	1.6531	ω (C9H2) (83); ω (C21H2) (15)
42	1057 (m)	1089.4787	1079,60965	2.2238	ρ (C9H2) (84); ω (C27H2) (14)
43	—	1150.5508	1138,98319	1.9252	ρ (C9C12H13) (96)
44	1116 (w)	1168.5589	1156,46723	11.8316	δ (C12C21C24) (67); ρ (C14C12H13) (9); ρ (O8C9C12) (7); δ (C14C12C21) (67)
45	1060 (sh)	1185.6606	1173,06145	0.0857	δ (C9C12C14) (63); ρ (C30H3) (26); δ (C12C14C17) (6)
46	1191	1205.1044	1191,9167	626.1232	ρ (C6C4H5) (87)
47	—	1243.7853	1229,3901	0.3621	y (C21H2) (94); y (C27H2) (5)
48	—	1258.6429	1243,77093	1.0505	ρ (C9H2) (76); ω (C21H2) (23)
49	—	1281.7118	1266,0853	0.7178	y (C14H2) (55); ω (C21H2) (44)
50	—	1300.3301	1284,08198	1.3337	ω (C21H2) (93)
51	—	1317.9028	1301,05761	11.1581	ω (C24H2) (24); ρ (C9C12H13) (17); y (C14H2) (13); ω (C27H2) (7); ρ (C6O8C9) (5)
52	1272	1324.5992	1307,52384	68.3227	y (C27H2) (37); ρ (C9C12H13) (29); y (C21H2) (22); y (C14H2) (6)
53	1295	1328.2386	1311,03753	6.0034	y (C27H2) (93)
54	—	1338.1682	1320,62195	0.5711	y (C24H2) (70); y (C27H2) (28)
55	1340	1361.0156	1342,66291	1.3124	ω (C21H2) (78); ω (C9H2) (21)
56	—	1381.2224	1362,1423	0.4732	ρ (C9C12C21) (78); ω (C21H2) (21)
57	1357	1394.2309	1374,67547	3.3349	ω (C9H2) (95)
58	—	1404.5719	1384,63467	4.5032	ω (C24H2) (95); ω (C21H2) (5)
59	1381	1410.9338	1390,75996	7.3272	ω (C21H2) (97)
60	—	1414.1585	1393,86422	2.3703	ω (C21H2) (99)
61	—	1418.0649	1397,62426	0.4645	ω (C21H2) (93); ω (C14H2) (6)
62	1408	1437.761	1416,57487	83.1633	ω (C9H2) (49); ω (C21H2) (26); δ (CH2) (20)
63	—	1486.1635	1463,09161	1.0310	δ (C21H2) (40); δ (C24H2) (20); δ (C12C21C24) (12); δ (C14H2) (7)
64	—	1488.3957	1465,235	1.0310	δ (C27H2) (29); δ (C21H2) (28); δ (C24H2) (18); δ (C12C21C24) (14); δ (C14H2) (10); δ (C27H2) (10)
65	—	1492.293	1468,97685	1.3617	δ (C21H2) (67); δ (C27H2) (11); δ (C14H2) (7)
66	—	1499.9113	1476,28987	8.3925	δ (C30H3) (88); δ (C27H2) (10)
67	—	1501.7672	1478,07111	4.3738	δ (C21H2) (29); δ (C30H3) (28); δ (C24H2) (15); δ (C21C12H13) (11); δ (C14H2) (6)
68	—	1503.707	1479,93276	3.5078	δ (C27H2) (31); δ (C21H2) (29); δ (C9H2) (18)
69	1464	1509.3473	1485,34511	9.9123	δ (C17H3) (27); δ (C27H2) (26); δ (C21H2) (10); δ (C12C21C24) (8); δ (C24H2) (7); δ (C12C14C21) (6)
70	—	1510.6836	1486,62726	10.8575	δ (C21H2) (83); δ (C27H2) (10)
71	—	1515.4657	1491,21508	6.0184	δ (C24H2) (42); δ (C21C24C27) (25); δ (C27H2) (13); δ (C21H2) (10)
72	1637	1687.5503	1655,81242	26.9151	ν (C1C4) (87); δ (C1H2) (7)
73	1727	1770.955	1735,24092	243.4946	ν (C6O7) (80); δ (O8C9H12) (7); δ (C21H2) (5); ν (C4C6) (5)
74	—	2997.3914	2877,02371	2.7860	ν (C21H22) (45); ν (C14H2) (33); ν (C12H13) (14)
75	—	2999.8142	2879,23075	1.7988	ν (C21H2) (76); ν (C24H2) (14)
76	—	3002.0159	2881,23622	13.8469	ν (C27H2) (33); ν (C24H2) (32); ν (C30H31) (22); ν (C21H2) (6)
77	—	3005.8916	2884,76609	14.6381	ν (C21H2) (74); ν (C14H2) (14); ν (C12H13) (5)
78	2861	3014.5745	2892,67245	45.7319	ν (C12H13) (63); ν (C30H31) (31)
79	2875	3018.0275	2895,81595	55.9324	ν (C30H31) (98)
80	—	3023.8407	2901,10723	22.2942	ν (C17H19) (58); ν (C17H18) (29)
81	—	3026.1436	2903,20306	16.4278	ν (C17H19) (32); ν (C14H2) (29); ν (C17H18) (15); ν (C30C31) (8); ν (C21H2) (6)
82	—	3034.8324	2911,10906	35.1134	ν (C14H2) (96)
83	—	3041.9158	2917,55246	16.0910	ν (C27H2) (38); ν (C9H2) (20); ν (C14H2) (19); ν (C21H2) (6); ν (C24H) (6)
84	—	3043.1697	2918,6929	14.5616	ν (C27H2) (47); ν (C9H2) (26); ν (C24H2) (10); ν (C14H2) (7)
85	—	3062.906	2936,63657	46.5673	ν (C21H2) (55); ν (C27H2) (25); ν (C24H2) (9); ν (C12H13) (5)
86	2931	3078.8255	2951,10087	85.8987	ν (C27H2) (62); ν (C27H30) (10); ν 2955,03236 (C30H3) (9); ν (C9H2) (6); ν (C17H19) (6)
87	—	3083.1541	2955,03236	45.5349	ν (C30H31) (99)
88	—	3084.5244	2956,27682	35.1235	ν (C17H19) (67); ν (C17C19) (67); ν (C17C18) (17); ν (C30H31) (15)
89	—	3087.9105	2959,3517	19.5239	ν (C9H2) (63); ν (O8C9) (16); ν-(C12H13) (11); ν (C17C19) (6)
90	2961	3093.1423	2964,10191	56.1433	ν (C17H19) (38); ν (C9H2) (26); ν (C17H20) (12); ν (C14H2) (10); ν (C17H18) (9)
91	3038	3142.8663	3009,20422	5.1952	ν (C1C4) (45); ν (C1H2) (38); ν (C1H3) (9)
92	—	3185.092	3047,44188	3.2650	ν (C1H2) (95)
93	3104	3235.9105	3093,38372	2.3617	ν (C4H5) (67); ν (C1H2) (22); ν (C1H3) (6)

 ^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.