Journal of Spectroscopy / 2013 / Article / Tab 3

Research Article

Density Functional Theory Study on Conformers of Benzoylcholine Chloride

Table 3

Experimental and calculated vibrational frequencies of two lower-energy conformers of BzChCl. ν shows stretching, 𝛿 bending, γ out of plane bending, 𝜌 𝑟 rocking, 𝑡 twisting, τ torsion, and 𝑤 wagging modes.

Mode no.AssignmentsExperimental frequencies Calculated frequencies
(cm−1) BzChCl [19](cm−1) B3LYP 6-31++G(d)
IRRConformer I Conformer II

96Ring ν(CH)sym 31073109
95Ring ν(CH)sym 3091vw31003098
94Ring ν(CH)asym 30863086
93Ring ν(CH)asym 30853078
92ν(CH3)asym 3073s30773076
91Ring ν(CH)asym 3068sh30663065
90ν(CH3)asym 3065w30653058
89ν(CH3)asym 30533053
88ν(CH3)asym 30503048
87ν(CH3)asym + ν(CH2)asym3037w30463044
86ν(CH2)asym + ν(CH3)asym3034vw3023m30263024
85ν(CH3)asym + ν(CH2)asym30183018
84ν(CH2)asym2994sh2997m29983015
83ν(CH3)sym + ν(CH2)sym2979m29882980
82ν(CH2)sym + ν(CH3)sym2956.2927vs2951m29722975
81ν(CH3)sym + ν(CH2)sym2932m29192920
80ν(CH3)sym + ν(CH2)sym2871sh2892w29062904
79ν(CH2)sym + ν(CH3)sym2855vs2836vw28092887
78ν (C=O)1725vs1726vs16871688
77Ring ν (C=C) + Ring δ(CH) 1598m1601s15881589
76Ring ν (C=C) + Ring δ(CH)1583w1584w15691569
75γ(CH3) + δ(CH2)14981493
74γ(CH3) + δ(CH2)1486m1489vw14851479
73δ(CH2) + γ(CH3) + Ring δ(CCH)14811476
72Ring δ(CCH) + δ(CH2) + γ(CH3)1471sh14751474
71γ(CH3) + δ(CH2)14661464
70γ(CH3) + δ(CH2)14641458
69δ(CH3) + δ(CH2)1459, 1451s1455m14581455
68Ring δ(CH) + γ(CH3) + δ(C–CH2) + δ(CH2)1443w14451448
67δ(CH2) + γ(CH3)14371444
66γ(CH3) + δ(CH3)14351434
65Ring δ(CH) + ν(Ring) + δ(CCC)1434sh14341434
64δ(CH3) + δ(C–CH2)1411w1413vw14131412
63δ(CH3) + δ(C–CH2)1404vw14021402
62δ(CH3) + δ(C–CH2)1385vw13941391
61δ(C–CH2) + δ(CH3)1381ms13741362
60δ(C–CH2) + δ(CH3) + δ(CH) + ν(Ring)1341w1346w13381319
59δ(C–CH2) + δ(CH3) + δ(CH)1311m1311w13141314
58δ(CH) + δ(CCC)1283m12991300
57δ(N–CH3) + δ(C–CH2) + ν(N–CH2)1280.1261s1269sh12721281
56δ(C–CH2) + δ(N–CH3)1249sh1261m12591262
55δ(C–CH2) + δ(CH) + ν(C–O)
+ Ring ν(C–C) + δ(CC=O)
1249sh12391246
54δ(N–CH3) + δ(C–CH2) + ν(N–CH3)1219vw1221w12311227
53δ(N–CH3) + δ(C–CH2)12061209
52δ(CH)1172m1163m11601162
51δ(CH)1161w1143vw11481148
50δ(NCH)1141vw11351139
49δ(NCH)1118s1121vw11151119
48δ(CCC) + ν(CO) + δ(NCH)1103w1089vw10931094
47δ(CCH)1076m10671066
46τ(HCCH) + δ(NCH)1041vw10581060
45δ(NCH)1033w1042w10551051
44δ(NCH) + Ring ν(CC)1018m10111026
43δ(CCH) + ν(O–C)1002s10031012
42δ(Ring) + ν(O–CH2) + δ(NCH)992vw983979
41 𝜏 (HCCH)979978
40 𝜏 (HCCH)978976
39 𝜏 (HCCH)951ms959, 953w961961
38ν(N–CH3) + δ(NCH)929940
37 𝜏 (Ring)927927
36δ(CCH) + ν(N–CH3)902m903w906924
35ν(N–CH3) + δ(NCH)869w871w861883
34Ring γ(CH)836m835835
33δ(N–CH3) + δ(Ring) + δ(OC=O)812vw811vw828825
32 𝜏 (HCCH) + Ring γ(CH) + γ(OC=O)793788
31 𝜏 (HCCH) + Ring γ(CH) + γ(OCC)785778
30Breathing (choline)714s724m698717
29Ring γ(CH) + γ(CC=O)688vw680m673699
28γ(Ring)679w671670
27δ(Ring) + δ(COC)657663
26δ(Ring)619vw619m606606
25δ(N–CH3) + δ(NCC) + δ(OCC)544w544vw526516
24δ(N–CH3) + δ(NCC) + δ(OCC)474w495vw471465
23δ(N–CH3) + δ(N–CH2)476w454459
22δ(N–CH3)455vw440441
21γ(Ring) + γ(OC=O)423w431434
20γ(Ring)409399
19δ(N–CH3)399390
18δ(N–CH3) + 𝜌 𝑟 (CH2) 369w369374
17 𝜌 𝑟 (CH2) + 𝜌 𝑟 (CH3) 356357
16 𝜌 𝑟 (CH3) out of plane 344329
15 𝜌 𝑟 (CH3) out of plane324322
14 𝑤 (CH3)303293
13 𝜌 𝑟 (CH3) out of plane 261w266266
12 𝜌 𝑟 (Ring) + 𝑤 (CH3)255236
11 𝜌 𝑟 (CH2) + 𝑤 (Ring) 209m236226
10ν(N–Cl) + 𝜌 𝑟 (CH3) out of plane 185177
9 𝑤 (Ring) + ν(N–Cl)166w166161
8 𝜌 𝑟 (CH3) + 𝜌 𝑟 (CH2) 138149
7 𝜌 𝑟 (CH2) + 𝑤 (Ring)132130
6 𝜌 𝑟 (CH2) + 𝜌 𝑟 (CH3)111w106114
5 𝑤 (CH2) + 𝑤 (C=O) 8472
4 𝜌 𝑟 (Ring) + 𝑤 (CH2) + 𝜌 𝑟 (CH3)6354
3 𝑤 (Ring) + 𝑤 (C=O) + 𝑤 (Cl) 3833
2 𝑤 (Ring) + 𝜌 𝑟 (CH3) out of plane 2526
1 𝜌 𝑟 (Ring) out of plane + 𝑤 (CH3) 1920

     𝑅 2 0.99980.9998

    RMSE12.872612.6161

    MAE8.88889.6111

w: weak, m: medium, s: strong, v: very, sh: shoulder, and br: broad.

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