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Research Article

Vibrational Spectroscopic Study of (E)-4-(Benzylideneamino)-N-Carbamimidoyl Benzenesulfonamide

Table 2

Calculated vibrational wavenumbers (scaled), measured infrared and Raman band positions, and assignments of (E)-4-(benzylideneamino)-N-carbamimidoyl benzenesulfonamide.


HF	B3PW91	B3LYP			Assignments
(cm⁻¹)	(cm⁻¹)	(cm⁻¹)			Assignments

3563	3532	3501	—	—	NH₂ (100)
3450	3476	3453	3459	—	N₃₁H₃₅ (82)
3443	3426	3399	3421	—	NH₂ (82)
3376	3381	3351	3351, 3222	—	N₂₈H₂₉ (100)
3072	3136	3132	3073	—	CH II (97)
3052	3115	3109	—	—	CH II (99)
3042	3107	3100	—	—	CH I (96)
3037	3098	3090	—	—	CH II (99)
3027	3098	3087	—	—	CH I (94)
3025	3089	3082	—	—	CH II (97)
3014	3087	3076	—	—	CH I (94)
3001	3076	3066	—	3066	CH I (93)
2991	3067	3057	3026	—	CH I (93)
2895	2923	2915	—	—	C₁₂H₁₃ (99)
1683	1637	1687	—	—	C₁₂N₁₄ (68)
1676	1655	1641	—	—	C₃₀N₃₁ (60)
1640	1609	1602	1620	1625	NH₂ (87)
1617	1603	1598	—	—	Ph I (53)
1600	1590	1578	1587	—	Ph II (58)
1590	1583	1571	1567	1581	Ph I (63)
1578	1564	1552	1528	—	Ph II (68)
1501	1487	1485	1500	1486	Ph I (42), NH I (39)
1495	1473	1472	—	—	Ph II (60), CH I (15), CH II (20)
1472	1442	1442	1450	1446	NH (65)
1456	1440	1430	—	—	Ph I (64), CH I (34)
1407	1397	1394	1403	—	Ph II (57), CH II (36)
1387	1370	1371	1358	1360	SO₂ (60), CH₁₃ (28)
1334	1335	1319	—	—	CH I (68)
1319	1332	1317	1313	1310	CH II (84)
1310	1314	1299	—	—	NH (56)
1242	1294	1290	—	—	Ph I (67), CH I (17)
1233	1279	1281	—	—	Ph I (40), C₁₅N₁₄ (58)
1215	1272	1265	—	—	Ph II (82)
1185	1236	1230	1236	1234	Ph II (14), CH II (42)
1181	1187	1181	1182	1188	CH I (36), NH₂ (56)
1172	1159	1160	1170	1168	C₁₅N₁₄ (18), CH II (14), CH I (60)
1148	1156	1156	—	—	CH I (48), Ph I (40)
1107	1147	1148	1130	1133	SO₂ (46), Ph II (46)
1086	1118	1103	—	—	CH II (61), NH₂ (28)
1078	1097	1100	—	—	C₃₀N₂₈ (45), NH₂ (36)
1074	1095	1096	1087	1088	CH I (61), Ph I (38)
1066	1083	1076	—	—	CH I (73)
1058	1071	1069	1057	1065	Ph II (46)
1045	1056	1044	—	—	CH II (70)
1037	1017	1013	1010	1015	CH I (63)
1035	990	990	—	1001	Ph I
1029	984	980	—	—	CH II (69)
1020	980	978	971	974	CH I (82)
1007	977	972	—	—	υPh II (81)
994	966	965	—	—	CH I (80)
990	945	942	948	—	C₃₀N₃₂ (68)
975	940	940	—	—	CH I (74)
897	925	926	921	922	CH II (79)
887	902	901	—	—	CH I (99)
873	867	865	884	882	CH II (89)
859	831	831	841	—	SN (67)
847	830	823	829	820	CH II (59), CH₁₃ (15)
809	819	819	—	—	CH II (57), Ph I (12)
795	811	806	—	—	NH (82)
789	800	802	796	—	CH I (63)
782	776	778	—	—	NH₂ (61)
748	745	747	757	751	Ph II (64)
715	707	706	727	729	NH (69)
710	690	689	709	709	CH I (25), δPh I (64)
694	678	679	692	—	CS (58), δCN (23)
656	673	673	—	—	SO₂ (40), δPh II (18)
636	619	621	633	629	Ph II (79)
626	612	610	612	610	Ph I (85)
602	605	608	—	—	NH (65)
570	590	590	—	—	PhI (29), PhII (20), CN (24)
554	575	579	—	—	PhII (30), CS (17), =CN (17)
521	542	541	556	543	PhI (51), CC₁₂ (31)
510	530	529	—	—	NH (46), NH₂ (32)
478	509	510	515	—	NH₂ (28), SO₂ (47), CN (14)
468	497	496	—	—	NH₂ (41), PhI (20)
442	455	457	469	460	SO₂ (41), NH (39)
427	424	419	435	—	PhII (84)
419	405	407	408	415	PhI (84)
413	399	401	—	—	SO₂ (40) PhII (31)
376	398	397	—	—	CN (35), PhII (33)
345	366	365	—	—	SO₂ (47), CS (24)
320	355	353	—	—	δSO₂ (39), CC (25)
299	349	347	—	343	NH (64), SO₂ (15)
275	342	338	—	—	NH (39), PhI (36)
270	299	298	—	295	SO₂ (40), τNH (23)
247	275	275	—	—	SO₂ (50), NH (28)
243	253	253	—	255	SO₂ (36), CN (31)
204	216	217	—	209	SO₂ (48), PhII (29)
162	177	179	—	—	SO₂ (28), NH (21), CS (17)
156	160	160	—	—	NH (47), CN (26)
133	138	138	—	—	NH (44), SO₂ (25)
120	127	128	—	120	CN (45), SO₂ (38)
108	107	107	—	—	NH (34), CN (27)
80	82	81	—	—	CN (38), SO₂
59	55	55	—	—	CN (38), SO₂ (29)
49	48	48	—	—	SO₂ (25), CN (34)
41	43	42	—	—	CN (53), SO₂ (12)
25	24	24	—	—	Ph II (63), CN(56), SO₂ (21)
22	22	23	—	—	SO₂ (39), CN (24), NH (10)

: stretching, : in-plane bending, : out-of-plane bending, : torsion, PhI: monosubstituted phenyl ring, PhII: parasubstituted phenyl ring. Subscripts: as: asymmetric; s: symmetric.