Journal of Spectroscopy / 2013 / Article / Tab 7

Research Article

Molecular Structure, NMR, HOMO, LUMO, and Vibrational Analysis of O-Anisic Acid and Anisic Acid Based on DFT Calculations

Table 7

Detailed assignment of fundamental vibrations of O-Anisic acid (OAA) by normal mode analysis based on SQM force field calculations.

Sl. no. Symmetry species Observed wavenumbers
cm−1
Calculated wavenumbers  
B3LYP/6-31G**  
force field cm−1
IR
intensity
Raman
activity
Characterization of normal modes with PED (%)
FTIRRamanUnscaledScaled

1A′33903771339072.652155.385 OH (100)
2A′30983273309816.12499.564 CH (99)
3A′3083323330831.700135.114 CH (99)
4A′30693207306910.67470.382 CH (99)
5A′30203186302417.253137.201 CH (99)
6A′30183157301838.98758.202 CH3 (99)
7A′′3003308530035.94678.409 CH3 (99)
8A′29833020298352.626120.657 CH3 (99)
9A′167018221670358.56754.628 CO (53), CC (14), bCCO (14), bCOH (12)
10A′16001656160015.06116.343 CC (60), bCH (20), Rasymd (10)
11A′15791630157961.36448.880 CC (69), bCH (19)
12A′14941539149458.21410.686bCH (48), CC (37)
13A′1466151314666.5346.058bCH3 (43), bCH (25), CC (16)
14A′14391506143922.3185.639bCH (39), bCH3 (37), CC (17)
15A′′14351500143536.52510.814bCH3 (88)
16A′14111475141111.84919.713bCH3 (74)
17A′138213674.4971.268bCOH (35), CO (32), bCCO (13), CC (11)
18A′1312135013122.1828.877 CC (67)
19A′12881320128863.1941.648bCH (33), Rtrigd (20), CO (13), CC (12)
20A′12871302128719.6940.449Rtrigd (26), CC (25), bCH (20), CO (12)
21A′118412101184228.25232.980 CC (31), bCH (19), bCH3 (17), CO (17)
22A′118212011182162.98927.136bCH (42), CC (34), bCH3 (10)
23A′1170119311701.5764.576bCH3 (57), bCH (24)
24A′1173117311537.4191.097υCC (31), bCH (29), bCH3 (25)
25A′1140116811400.6624.253bCH3 (96)
26A′104910871050107.3047.809 CO (29), CC (27), Rtrigd (12)
27A′-106210771060104.84821.650 CC (41), CO (22), bCH (12)
28A′′960-10609600.6090.057 CH (91)
29A′974989974207.8710.836 OC (62), CC (12), CO (11)
30A′′9379659351.2441.294 CH (91)
31A′′8658698653.1483.432 CH (64), ttrigd (19)
32A′79583079512.2004.238 CO (29), Rsymd (21), OC (15), CC (15)
33A′′7617957611.0020.207tCO (32), ttrigd (28), CH (23), CC (11)
34A′′75577075541.4731.456 CH (51), ttrigd (27), CO (14)
35A′′69574769864.5120.469ttrigd (52), CH (23), tCO (15)
36A′69871269510.01617.946 CC (33), CO (23), bCCO (21)
37A′60263960213.5032.683Rasymd (36), bCCO (15) CC (12), Rsymd (11)
38A′′59559459574.8048.168tOH (79)
39A′56558856521.9021.740bCCO (28), CC (17), bCO (15), Rsymd (14), bCCO (13)
40A′5405485405.5984.848bCCO (40), bCC (16), CC (13), Rasymd (10)
41A′′4805404800.9460.860 CO (40), CH (16), ttrigd (14), tsym (14)
42A′′4014354013.5850.792tsym (14), CC (15)
43A′3803883804.8054.133bCO (64), bCCO (16)
44A′3033833031.1804.980Rsymd (59), bCOC (17), CC (15)
45A′′2802832800.0920.016tCH3 (79)
46A′2402802400.9270.935bCOC (40), bCC (30), bCCO (18)
47A′′1802291800.0182.096 CC (30), tCO (20), tsym (18) tasym (11) CH (10)
48A′1701901703.0920.715bCC (42), bCOC (29), bCO (12)
49A′′1151191154.5020.508tCOC (47), tsym (15), tCH3 (12)
50A′′11096960.9223.779tsym (35), tCO (25) tCOC (21), tCH3 (13)
51A′′17301.2600.037tCO (99)

R: ring; b: bending; deform: deformation; sym: symmetric; asy: asymmetric; ω: wagging; t: torsion; trig: trigonal; : stretching; ips: in-plane stretching; ipb: in-plane bending; ops: out-of-plane stretching; opb: out-of-plane bending; sb: symmetric bending; ipr: in-plane rocking; opr: out-of-plane rocking.
Only contributions larger than 10% are given.