. 2022 Nov 29;18(12):7286–7297. doi: 10.1021/acs.jctc.2c00672

Table 7. Vibrational Frequencies Obtained Using the 6-311++G(d,p) Basis Set before and after Approximate Projection^a.

sys.	state	exp.	TD	Δ-B3LYP	AP-Δ-B3LYP
BH	1¹Π	2251	2363	2510	2421
BF	1¹Π	1265	1224	1262	1256
SiO	1¹Π	853	884	881	809
CO	1¹Π	1518	1539	1693	1596
N₂	1¹Πg	1694	1737	1791	1765
CuH	2¹Σ⁺	1698	1650	1637	1623
Li₂	1¹Σ_u⁺	255	261	208	267
Mg₂	1¹Σ_u⁺	191	156	191	162
CH₂S^b	1¹A₂	799	801	782	795
		820	896	836	822
		1316	1372	1351	1355
		3034	3127	3112	3101
		3081	3240	3228	3217
C₂H₂	1¹A_u	1048	1092	1103	1100
		1385	1433	1420	1419
C₂H₂O₂^c	1¹A_u	233	251	243	241
		379	386	400	392
		509	519	516	517
		720	779	758	762
		735	780	772	767
		952	971	974	965
		1172	1197	1224	1211
		1196	1239	1242	1238
		1281	1528	1426	1404
		1391	1572	1556	1564
		2809	2966	3003	2979
HCP	1¹A″	567	694	716	712
		951	957	947	947
HCN	1¹A″	941	983	985	991
		1496	1531	1509	1528
C₃H₄O^d	1¹A″	250	261	240	258
		333	295	292	292
		488	504	498	501
		582	508	514	502
		644	709	625	679
		909	934	941	950
		1266	1094	1087	1080
		1133	1376	1313	1307
CH₂O^e	1¹A″	683	575	698	634
		899	891	894	914
		1177	1300	1247	1215
		1321	1358	1301	1314
		2851	2987	2954	2973
		2968	3085	3048	3070
CCl₂^f	1¹B₁	303	192	300	301
		634	590	638	620
SiF₂^g	1¹B₁	252	233	242	240
		860	672	748	723
		984	768	861	835
MEA			77	66	63
RMSE			105	101	92

Experimental results are taken from ref (105) for diatomic and from ref (106) for polyatomic molecules unless otherwise stated.

Experimental data from ref (108).

Experimental data from ref (109).

Experimental data from refs (110) and (111).

Experimental data from ref (112).

Experimental data from ref (113).

Experimental data from ref (114)

Table 7. Vibrational Frequencies Obtained Using the 6-311++G(d,p) Basis Set before and after Approximate Projectiona.