Table 2: Calculated vibrational wavenumbers (scaled), measured infrared and Raman band positions, and assignments of (E)-4-(benzylideneamino)-N-carbamimidoyl benzenesulfonamide.

HFB3PW91B3LYP 𝜐 ( I R ) 𝜐 ( R a m a n ) Assignments
𝜐 (cm−1) 𝜐 (cm−1) 𝜐 (cm−1)

356335323501 𝜐 a s NH2 (100)
3450347634533459 𝜐 N31H35 (82)
3443342633993421 𝜐 s NH2 (82)
3376338133513351, 3222 𝜐 N28H29 (100)
3072313631323073 𝜐 CH II (97)
305231153109 𝜐 CH II (99)
304231073100 𝜐 CH I (96)
303730983090 𝜐 CH II (99)
302730983087 𝜐 CH I (94)
302530893082 𝜐 CH II (97)
301430873076 𝜐 CH I (94)
3001307630663066 𝜐 CH I (93)
2991306730573026 𝜐 CH I (93)
289529232915 𝜐 C12H13 (99)
168316371687 𝜐 C12N14 (68)
167616551641 𝜐 C30N31 (60)
16401609160216201625 𝛿 NH2 (87)
161716031598 𝜐 Ph I (53)
1600159015781587 𝜐 Ph II (58)
15901583157115671581 𝜐 Ph I (63)
1578156415521528 𝜐 Ph II (68)
15011487148515001486 𝜐 Ph I (42), 𝛿 NH I (39)
149514731472 𝜐 Ph II (60), 𝛿 CH I (15), 𝛿 CH II (20)
14721442144214501446 𝛿 NH (65)
145614401430 𝜐 Ph I (64), 𝛿 CH I (34)
1407139713941403 𝜐 Ph II (57), 𝛿 CH II (36)
13871370137113581360 𝜐 a s SO2 (60), 𝛿 CH13 (28)
133413351319 𝛿 CH I (68)
13191332131713131310 𝛿 CH II (84)
131013141299 𝛿 NH (56)
124212941290 𝜐 Ph I (67), 𝛿 CH I (17)
123312791281 𝜐 Ph I (40), 𝜐 C15N14 (58)
121512721265 𝜐 Ph II (82)
11851236123012361234 𝜐 Ph II (14), 𝛿 CH II (42)
11811187118111821188 𝛿 CH I (36), 𝛿 NH2 (56)
11721159116011701168 𝜐 C15N14 (18), 𝛿 CH II (14), 𝛿 CH I (60)
114811561156 𝛿 CH I (48), 𝜐 Ph I (40)
11071147114811301133 𝜐 s SO2 (46), 𝜐 Ph II (46)
108611181103 𝛿 CH II (61), 𝛿 NH2 (28)
107810971100 𝜐 C30N28 (45), 𝛿 NH2 (36)
10741095109610871088 𝛿 CH I (61), 𝜐 Ph I (38)
106610831076 𝛿 CH I (73)
10581071106910571065 𝜐 Ph II (46)
104510561044 𝛿 CH II (70)
10371017101310101015 𝛿 CH I (63)
10359909901001 𝜐 Ph I
1029984980 𝛾 CH II (69)
1020980978971974 𝛾 CH I (82)
1007977972υPh II (81)
994966965 𝛾 CH I (80)
990945942948 𝜐 C30N32 (68)
975940940 𝛾 CH I (74)
897925926921922 𝛾 CH II (79)
887902901 𝛾 CH I (99)
873867865884882 𝛾 CH II (89)
859831831841 𝜐 SN (67)
847830823829820 𝛾 CH II (59), 𝛾 CH13 (15)
809819819 𝛾 CH II (57), 𝜐 Ph I (12)
795811806 𝛿 NH (82)
789800802796 𝛾 CH I (63)
782776778 𝛿 NH2 (61)
748745747757751 𝜐 Ph II (64)
715707706727729 𝛾 NH (69)
710690689709709 𝛾 CH I (25), δPh I (64)
694678679692 𝜐 CS (58), δCN (23)
656673673 𝛿 SO2 (40), δPh II (18)
636619621633629 𝛿 Ph II (79)
626612610612610 𝛿 Ph I (85)
602605608 𝛾 NH (65)
570590590 𝛿 PhI (29), 𝛿 PhII (20), 𝛿 CN (24)
554575579 𝜏 PhII (30), 𝛾 CS (17), =CN (17)
521542541556543 𝜏 PhI (51), 𝛿 CC12 (31)
510530529 𝛿 NH (46), 𝛿 NH2 (32)
478509510515 𝛿 NH2 (28), 𝛿 SO2 (47), 𝛿 CN (14)
468497496 𝛾 NH2 (41), 𝜏 PhI (20)
442455457469460 𝛿 SO2 (41), 𝛾 NH (39)
427424419435 𝜏 PhII (84)
419405407408415 𝜏 PhI (84)
413399401 𝛿 SO2 (40) 𝛿 PhII (31)
376398397 𝛿 CN (35), 𝜏 PhII (33)
345366365 𝛿 SO2 (47), 𝛿 CS (24)
320355353δSO2 (39), 𝜏 CC (25)
299349347343 𝛾 NH (64), 𝛿 SO2 (15)
275342338 𝜏 NH (39), 𝜏 PhI (36)
270299298295 𝛿 SO2 (40), τNH (23)
247275275 𝛿 SO2 (50), 𝛾 NH (28)
243253253255 𝜏 SO2 (36), 𝛿 CN (31)
204216217209 𝜏 SO2 (48), 𝜏 PhII (29)
162177179 𝜏 SO2 (28), 𝜏 NH (21), 𝜏 CS (17)
156160160 𝛿 NH (47), 𝜏 CN (26)
133138138 𝛿 NH (44), 𝛿 SO2 (25)
120127128120 𝜏 CN (45), 𝛿 SO2 (38)
108107107 𝜏 NH (34), 𝜏 CN (27)
808281 𝜏 CN (38), 𝜏 SO2
595555 𝜏 CN (38), 𝛿 SO2 (29)
494848 𝜏 SO2 (25), 𝜏 CN (34)
414342 𝜏 CN (53), 𝜏 SO2 (12)
252424 𝜏 Ph II (63), 𝜏 CN(56), 𝜏 SO2 (21)
222223 𝜏 SO2 (39), 𝜏 CN (24), 𝜏 NH (10)

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