Structural and Vibrational Investigation of Benzil-(1,2-Diphenylethane-1,2-Dione): Experimental and Theoretical Studies

Table 2

Wavenumbers (cm^-1) and relative intensities of calculated Fourier infrared and Raman spectra of benzils.

Unscaled frequency (cm^-1)	Scaled frequency (cm^-1)	IR intensity (arb.unit)	Raman intensity (arb.unit)	Assignment description
3207	3047	2.006	206.277	4C-5H asymmetric stretching
3207	3047	3.768	16.0875	17C-18H asymmetric stretching
3199	3039	0.247	244.675	6C-7H asymmetric stretching
3199	3039	18.27	33.9746	19C-20H asymmetric stretching
3188	3029	4.248	235.243	8C-9H; 10C-11H asymmetric stretching
3188	3029	22.02	61.5706	21C-22H; 23C-24H asymmetric stretching
3179	3020	12.32	90.0344	23C-24H; 25C-26H symmetric stretching
3179	3020	6.23	156.361	23C-24H; 25C-26H symmetric stretching
3167	3009	0.253	78.6184	23C-24H; 25C-26H symmetric stretching
3167	3009	0.343	28.3318	23C-24H; 25C-26H symmetric stretching
1727	1641	132	208.069	3O-2C stretching
1726	1640	297.3	45.2167	16O-15C stretching
1637	1555	68.55	81.8839	6C-12C stretching
1636	1554	21.46	291.67	19C-25C stretching
1617	1536	5.562	12.5458	8C-10C stretching
1617	1536	20.61	5.586	21C-23C stretching
1521	1445	0.817	1.3596	22H-21C-25C bending
1521	1444	0.726	9.7679	22H-21C-25C bending
1479	1405	0.456	10.0279	9H-8C-10C bending
1478	1404	34.11	0.3019	9H-8C-10C bending
1357	1289	8.508	0.2942	7H-6C-12C bending
1357	1289	0.01	10.1592	5H-4C-10C bending
1342	1275	11.54	3.3852	1C-4C; 17C-14C stretching
1337	1270	9.918	0.2745	1C-4C; 17C-14C stretching
1307	1242	26.91	36.8482	2C-1C stretching
1224	1163	175.6	16.7525	14C-15C stretching
1206	1145	1.419	4.8215	2C-1C; 14C-15C stretching
1197	1137	157.2	6.2535	11H-10C-8C bending
1185	1126	0.472	9.4713	26H-25C-21C bending
1184	1125	22.52	5.5839	13H-12C-8C bending
1108	1052	0.216	5.1251	23C-17C stretching
1107	1052	8.46	0.0626	23C-17C stretching
1065	1012	0.744	5.4911	15C-2C stretching; 12C-8C-10C; 25C-21C-23C bending
1048	995	5.853	2.0747	12C-8C stretching
1040	988	0.882	62.6533	12C-8C stretching; 1C-4C-10C bending
1016	966	4.14	6.6288	19C-25C-21C bending
1016	965	0.154	119.219	6C-12C-8C bending
1013	963	0.02	0.1948	13H-12C-8C-10C torsion
1013	963	0.003	0.3665	13H-12C-8C-10C torsion
998.6	949	0.263	0.0184	7H-6C-12C-8C torsion
998.6	949	0.359	0.3017	9H-8C-12C-6C torsion
960	912	1.636	0.0426	5H-4C-10C-8C torsion
955.4	908	1.393	1.5291	11H-10C-8C-12C torsion
884.6	840	89.38	0.3707	9H-8C-12C-6C torsion
860.9	818	0.383	0.2135	5H-4C-10C-8C torsion; 7H-6C-12C-8C torsion;
860.8	818	0.381	0.0109	13H-12C-8C-10C torsion; 24H-23C-25C-21C torsion;
817.2	776	47.64	0.1776	3O-1C-15C-2C torsion
799.2	759	15.58	6.9508	11H-10C-8C-12C torsion
731.8	695	37.37	0.5538	6C-12C-8C-10C torsion
729.9	693	40.62	13.1122	6C-12C-8C-10C torsion
705.1	670	47.32	2.5976	12C-8C-10C; 25C-21C-23C bending
697.6	663	20.14	0.4057	6C-12C-8C-10C torsion
697.3	662	10.99	0.1175	6C-12C-8C-10C torsion
657.1	624	108.4	1.966	3O-2C-15C bending
630.3	599	0.703	6.3203	8C-10C-4C; 23C-17C-14C bending
630.3	599	0.679	6.4854	8C-10C-4C; 23C-17C-14C bending
486.8	463	6.798	2.8116	2C-4C-6C-1C torsion
460	437	3.223	1.4307	25C-21C-23C-17C torsion
433.7	412	0.506	0.5274	25C-21C-23C-17C torsion
421.9	401	1E-04	2.8041	25C-21C-23C-17C torsion
409.2	389	0.016	0.0106	21C-23C-17C-14C torsion
407.3	387	0.001	1.1796	12C-8C-10C-4C torsion
336	319	3.643	0.8309	25C-21C-23C-17C torsion
278.1	264	32.4	0.1769	17C-14C-15C; 2C-1C-6C bending
265.6	252	0.176	2.3752	17C-14C-15C; 2C-1C-6C bending
158.9	151	0.237	3.1713	14C-15C-2C; 15C-2C-1C bending
156	148	0.006	2.9025	2C-4C-6C-1C torsion
147.7	140	2.412	0.2295	2C-4C-6C-1C torsion
129.8	123	1.541	0.4346	14C-15C-2C; 15C-2C-1C bending
40.32	38.3	0.685	6.2676	15C-2C-1C-4C torsion
38	36.1	0.041	5.7474	15C-2C-1C-4C torsion
25.68	24.4	2.34	6.8719	14C-15C-2C-1C torsion