Journal of Structures

Research Article

Structural Preferences and Vibrational Analysis of 2-Hydroxy-2-methyl-1-phenylpropan-1-one: A Computational and Infrared Spectroscopic Research

Table 2

Frequencies and PEDs for 2-hydroxy-2-methyl-1-phenylpropan-1-one molecule.


^b	Observed (cm⁻¹)	DFT/6-311+G**			HF/6-311+G**	Assignment (%PED)^a
^b	Observed (cm⁻¹)	Unscaled (cm⁻¹)	Scaled (cm⁻¹)	Intensity (km·mol⁻¹)	Scaled (cm⁻¹)	Assignment (%PED)^a

1	—	22.74	22.92	0.0053	17.23	τ(C₁₂C₁₄) (68), ο(C₁₂C₁₃) (22)
2	—	78.66	79.24	1.2078	72.16	τ(C₁₂C₁₄) (48), ο(C₁₄O₂₃) (26), τ(C₁₄C₂₃) (15)
3	—	137.69	174.71	0.1931	133.22	τ(CH₃) (63), ο(C₁₂O₁₃) (25)
4	—	162.19	163.17	0.1275	161.76	τ(C₁₂C₁₄) (89)
5	—	184.98	186.03	0.0007	190.12	τ(CH₃) (76)
6	—	215.31	216.42	0.0829	218.35	τ(CH₃) (62), τ(C₁₂C₁₄) (27)
7	—	257.12	258.28	0.2225	258.41	τ(CH₃) (63), ρ(C₁₄O₂₃) (14)
8	—	264.22	265.38	1.0193	261.87	τ(C₁₂C₁₄) (54), δ(C₁₂C₁₄C₁₉) (25), δ(C₁₂C₁₄C₁₅) (14)
9	—	324.53	325.64	2.6572	318.84	τ(C₁₂C₁₄) (54), δ(C₁₂C₁₄C₁₉) (25)
10	—	371.29	372.27	4.4029	363.0228	δ(C₁₂C₁₄C₁₅) (53), δ(C₁₂C₁₄C₁₉) (26), δ(C₁C₁₂C₁₄) (14),
11	—	415.70	416.5	12.5757	368.45	ο(O₂₃H) (51), τ(C₁₄O₂₃) (25)
12	—	417.85	418.64	13.1148	418.74	ο(O₂₃H) (37), τ(C₁₄O₂₃) (34), ο(O₁₃C₁₂) (16)
13	—	442.58	443.24	23.2077	425.91	δ(C₁₃C₁₂C₁₄) (79), δ(C₁₂C₁₄C₁₅) (17)
14	—	444.60	445.25	39.0992	436.6872	ο(O₂₃H) (37), ο(C₁C₁₂O₁₃) (28), ρ(C₁₂C₁₄O₂₃) (23)
15	—	506.39	506.62	13.7159	477.5168	ο(O₂₃H) (69), ρ(C₁₂C₁₄O₂₃) (20)
16	—	529.30	529.34	0.8797	524.676	δ(O₁₃C₁₂C₁₄) (48), δ(C₁C₁₂C₁₄) (45)
17	—	619.59	618.72	2.1280	611.3124	δ(C₁₂C₁₄C₁₉) (44), δ(C₁₂C₁₄C₁₅) (24), δ(O₁₂C₁₃C₁₄) (15)
18	—	635.52	634.45	1.5297	623.346	Ring deformation (79), δ(C₁C₁₂C₁₃) (17)
19	—	699.33	697.44	13.7753	689.55	ο(CH)_ring (62), δ(C₁₂C₁₄O₂₃) (21)
20	—	703.85	701.89	11.8256	693.76	δ(C₁C₁₂C₁₄) (68), δ(C₁₂C₁₄C₁₅) (18)
21	716	723.68	721.43	72.3248	730.69	ο(C₁₉H₃) (53), ο(CH)_ring (23) τ(C₁₂C₁₄) (17)
22	796	811.44	807.76	6.0346	815.01	ο(C₁₅H₃) (44), δ(O₁₃C₁₂C₁₄) (24), δ(C₆C₁C₁₂) (15), ο(O₁₃C₁₂) (12)
23	836	862.56	857.93	0.2930	863.31	ο(CH)_ring (98)
24	856	865.50	860.82	1.4073	877.23	δ(C₁₂C₁₄C₁₉) (67), δ(O₁₃C₁₂C₁₄) (12)
25	—	929.00	923.01	0.0318	928.86	δ(C₁₂C₁₄O₂₃) (41), δ(C₁₂C₁₄C₁₅) (29), δ(C₁₂C₁₄C₁₉) (13)
26	934	957.15	950.54	1.1541	958.57	δ(C₁₂C₁₄C₁₅) (22), ρ(C₁₅H₃) (19), (C₁₅H₃)(17), ο (CH)_ring (14)
27	959	966.31	959.49	119.3931	978.08	ν(C₁₄O₂₃) (83)
28	984	980.27	973.13	19.8320	997.34	ρ(C₁₉H₃) (24), δ(C₁C₁₂C₁₄) (24), ν(C₁₄O₂₃) (22) ρ(C₁₄O₂₃H) (12)
29	—	1002.21	994.55	0.2486	1000.37	ο(CH)_ring (53), ρ(C₁₅H₃) (23), ρ(C₁₉H₃) (21)
30	984	1016.36	1008.36	0.1061	1020.30	ρ(C₁₉H₃) (68), ρ(C₁₅H₃) (16)
31	—	1017.60	1009.57	3.5213	1026.49	Ring breathing (61), δ(C₁₅H₃) (21)
32	1004	1022.17	1014.03	0.4101	1031.95	ο(C₁₉H₃) (59), δ(C₁₅H₃) (28)
33	1034	1051.38	1042.50	2.1205	1034.20	ρ(C₁₅H₃) (61), ρ(19H₃) (18), β(CH)_ring (15)
34	1077	1108.61	1098.22	4.6450	1082.28	(CH)_ring (72), β(C₁₅H₃) (12)
35	1134	1163.52	1151.57	4.8064	1116.30	β(C₁₄O₂₃H) (64), β(C₁₉H₃) (26)
36	—	1182.42	1169.91	11.4215	1157.55	ο(C₁₂C₁₄O₂₃) (48), ρ(C₁₅H₃) (36), ρ(C₁₉H₃) (14)
37	1170	1184.74	1172.16	164.1487	1186.76	β(CH)_ring (40), δ(O₂₃H) (28), ν(C₁C₁₂) (11)
38	—	1185.47	1172.87	43.3932	1193.31	ρ(C₁₅H₃) (40), δ(O₂₃H) (21), ν(C₁C₁₂) (13)
39	1192	1210.11	1196.76	10.7158	1210.98	β(C₁₅H₃) (31), β(CH)_ring (15), ν(C₁₄C₁₉) (13)
40	1260	1263.08	1248.06	126.7838	1226.8	ν(C₁C₁₂) (37), β(C₁₄O₂₃H) (25), ν(C₁₂C₁₄) (14)
41	1280 sh	1332.76	1315.40	15.7006	1273.70	ρ(C₁₉H₃) (49), ρ(C₁₅H₃) (27)
42	1315	1350.99	1332.99	6.7816	1339.85	β(CH)_ring (52), δ(C₁₄O₂₃H) (32),
43	1363	1385.14	1365.91	106.1420	1376.17	β(C₁₄O₂₃H) (83)
44	1374	1397.17	1377.50	10.1008	1407.32	(C₁₉H₃) (52), (C₁₅H₃) (45)
45	1387	1418.22	1397.77	9.5326	1427.11	(C₁₉H₃) (53), (C₁₅H₃) (45)
46	—	1475.12	1452.48	0.6846	1463.36	ρ(C₁₉H₃) (88), ρ(C₁₅H₃) (8),
47	1447	1475.36	1452.71	7.9436	1466.61	ν(CC)_ring (65), δ(C₁₅H₃) (21)
48	—	1485.16	1462.12	1.4500	1477.58	(C₁₅H₃) (47), (C₁₉H₃) (41),
49	1457	1497.19	1473.67	14.4008	1487.97	(C19H₃) (70)
50	1465	1504.27	1480.47	5.7803	1494.03	(C₁₉H₃) (75), (C₁₅H₃)(17)
51	1489	1521.61	1497.10	0.3870	1517.46	ν(CC)_ring (51), δ(C₁₅H₃) (21)
52	1578	1615.70	1587.20	13.0932	1619.02	ν(CC)_ring (39), δ(C₁₉H₃) (37), δ(C₁₅H₃) (20)
53	1598	1636.91	1607.47	28.0759	1642.55	ν(CC)_ring (65), δ(CH)_ring (23)
54	1683	1710.11	1677.31	162.2382	1768.21	ν(C₁₂O₁₃) (82)
55	2935	3042.17	2917.78	19.8324	2926.52	CH of (C₁₉H₃) (46), CH of (C₁₅H₃) (35)
56	—	3044.82	2920.19	8.9574	2931.07	CH of (C₁₉H₃) (50), CH of (C₁₅H₃) (29)
57	—	3107.42	2977.06	8.1447	2985.04	CH of (C₁₉H₂₀H₂₁) (83)
58	2979	3109.66	2979.09	24.6775	2988.77	CH of (C₁₉H₂₀H₂₁) (86)
59	2991	3124.55	2992.59	1.0567	3003.92	CH of (C₁₉H₃) (81)
60	—	3128.17	2995.88	48.0606	3012.34	CH of (C₁₉H₃) (83)
61	3025	3167.46	3031.48	0.2119	3058.37	ν(CH)_ring (93)
62	3060	3179.02	3041.94	10.4115	3071.30	ν(CH)_ring (94)
63	3070	3189.50	3051.43	14.3460	3082.53	ν(CH)_ring (95)
64	3090	3206.04	3066.38	5.7655	3109.14	ν(CH)_ring (89)
65	3108	3227.43	3085.72	5.2158	3131.98	ν(CH)_ring (85)
66	3458	3670.40	3482.74	117.92	3781.02	ν(OH) (85)

Assignments and potential energy distribution (PED) (contributing ) for vibrational normal mode. Types of vibration: ν: stretching; δ: deformation; ο: out-of-plane bending; β: in-plane bending; ρ: rocking; τ: torsion; sym: symmetric; asym: asymmetric.
^bNormal mode number.