Synthesis, Structural, Spectroscopic, and Hirshfeld Surface Analysis, and DFT Investigation of Benzaldehyde Semicarbazone

Table 5

Observed and calculated frequencies of BDSC.

S. no.	Observed frequencies (cm^−1)		Calculated frequencies with B3LYP/6-31 + G(d,p) (cm^−1)				% potential energy distribution (PED)
	Infrared	Raman	Unscaled frequency	Scaled frequency	IR intensity	Raman activity
1	3560		3760	3595	0.7659	1.5048	νNH (99)
2	3459	3460	3615	3456	0.1433	0.0312	νNH (99)
3	3287		3534	3379	1.4570	1.4557	νNH (100)
4			3217	3074	0.1030	0.4494	νCH ring (92)
5	3065	3065	3207	3066	137.4842	2.3004	νCH ring (88)
6			3195	3054	14.7837	1.6807	νCH ring (77)
7			3185	3045	88.2081	2.3036	νCH ring (84)
8	2991	3000	3176	3036	0.6092	2.5476	νCH ring (78)
9	2933		3055	2921	6.8617	0.9202	νCH ring (100)
10	1689	1700	1784	1705	0.7274	0.0053	νCO (69); νCN (10)
11	1600	1604	1681	1601	33.1229	2.2488	νCN (67)
12		1573	1649	1576	88.5832	0.6276	νCC (69); βHCC (19)
13			1622	1551	15.4648	0.4435	νCC(40); βCCC (10)
14	1512	1492	1597	1527	31.8174	2.5021	βHNH (85)
15	1407	1491	1535	1467	19.0095	0.7020	νCC (13); βHCC (49); βCCC (13)
16	1429	1447	1504	1436	5.5326	5.7416	βHNN (70); βHCC (10); νCN (11)
17			1482	1417	1.1242	5.4090	βHCC (46); βHNN (15); νCC (23)
18	1354	1340	1408	1346	3.3070	2.0524	βHNC (30); βCON (16); βHNN (15); νCN (42)
19	1320		1382	1321	5.5934	0.0033	βHNC (48); βHNN (36); νCN (10)
20	1313	1312	1364	1303	10.1936	0.1747	βHCC (82); νCC (12)
21	1231	1232	1336	1277	42.9585	2.2388	βHCC (54); νCC (11)
22			1255	1200	0.0076	0.6345	νCC (49); βHCN (14); βHCC (11)
23		1161	1201	1148	4.3953	4.4117	βHCC (74); νCC (11)
24	1139	1139	1185	1132	0.3840	3.0523	βHCC (75); νCC (10)
25	1125	1122	1176	1123	17.2308	4.8393	νNN (56); βHNN (20)
26	1092		1105	1056	0.1215	0.1721	νCC (41); βHCC (40)
27		1027	1088	1040	7.2734	18.3573	βHNC (54); νCN (13)
28	995	998	1049	1002	0.2423	1.1051	νCC (38); βHCC (22); βCCC (22)
29	965	960	1013	967	0.1762	85.5561	βCCC (46); νCC (23)
30			1005	961	6.2585	21.2600	τHCCC (66)
31			997	953	53.6761	0.3305	νCN (61)
32	947	950	985	942	7.0485	8.0354	τCCCH (81); τCCCC (14)
33			958	916	192.4667	136.3333	τHCNN (84)
34	856		922	881	0.6602	23.3469	τHCNN (92)
35			862	823	0.4412	80.9352	βCCC (32); νCC (19); βCCN (11)
36		820	855	817	28.3527	231.2089	τHCCC (97)
37	758		769	735	26.0776	64.6505	τHCCC (62); τCCCC (26)
38	692		743	709	0.1671	9.6972	δONNC (89)
39	668		702	671	18.9057	11.2138	τCCCC (44); τHCCC (41)
40	628		675	645	392.2790	3.4835	βCNN (45); βCCC (21)
41	600	611	633	605	18.0072	16.0599	βCCC (80)
42	580		614	586	167.1896	96.4836	βCNN (31); βCCC (24)
43	525		569	543	4.1280	18.3418	τHNCN (79)
44		505	531	507	345.1094	18.1174	βOCN (56)
45			522	498	2.9364	173.7363	δCCCC (66); τHCCC (13)
46	457		474	452	3.3875	1076.5380	τHNCN (82)
47			435	416	41.0981	1069.4464	βCNN (71)
48			415	396	731.6637	117.6310	τCCCC (81); τHCCC (15)
49		300	315	302	48.0756	73.0887	τCCNN (73)
50			289	276	7.9175	38.3422	νCC (27); βCCN (24)
51		264	269	257	0.0153	100.6765	δCCCC (64); τHNCN (14)
52		215	221	210	18.9075	108.9664	βCNN (78)
53			162	154	22.1948	232.6288	τHNCN (78); δCCCC (12)
54	123	122	117		6.8263	131.6087	δCCCC (77)
55		90	78	75	13.9160	256.1877	βCNN (89)
56			55	52	32.9872	142.6358	δCCCC (76)
57		30	37	35	107.5694	46.5144	τCNNC (85)

ν: stretching, β: bending, δ: out-of-plane bending, and τ: torsion.