Table 1.

Bond stretch and bond angle force values and equilibrium values for a toluene molecule calculated using the hybrid DFT B3LYP

Bond angle	𝜃 o (∘)	k 𝜃 (kJ/mol/rad2)	Bond stretch	b o (nm)	k b(kJ/mol/nm2)
C1-C2-C3	120.777	178.619	C1-C2	0.151	100154.048
C1-C2-C4	121.054	178.556	C2-C3	0.140	133511.266
C2-C3-C5	121.046	248.267	C2-C4	0.140	134946.337
C2-C4-C6	121.059	248.476	C3-C5	0.140	165277.428
C3-C2-C4	118.160	248.912	C4-C6	0.140	163709.594
C3-C5-C7	120.176	241.405	C5-C7	0.140	144447.738
C4-C6-C7	120.162	241.225	C6-C7	0.140	145818.268
C5-C7-C6	119.397	234.433	C1-H1	0.110	101760.537
H1-C1-H2	107.379	237.011	C1-H2	0.110	76862.207
H1-C1-H3	107.929	148.157	C1-H3	0.110	129283.846
H2-C1-H3	107.182	148.507	C3-H4	0.109	156322.742
H1-C1-C2	111.470	111.744	C4-H5	0.109	156391.043
H2-C1-C2	111.166	139.824	C5-H6	0.109	158382.690
H3-C1-C2	111.502	189.814	C6-H7	0.109	158391.619
C2-C3-H4	119.377	79.573	C7-H8	0.109	158994.145
C2-C4-H5	119.371	79.215
C3-C5-H6	119.753	79.310
C4-C6-H7	119.733	79.252
C5-C3-H4	119.578	79.370
C6-C4-H5	119.570	79.140
C5-C7-H8	120.287	80.156
C6-C7-H8	120.316	80.125
C7-C6-H7	120.105	78.299
C7-C5-H6	120.071	78.445