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	hartrees
Energy at 0K	-271.240764
Energy at 298.15K	-271.248739
HF Energy	-270.945032
Nuclear repulsion energy	268.809921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3235	3071	18.31
2	A'	3214	3051	6.98
3	A'	3199	3037	9.81
4	A'	3138	2979	20.42
5	A'	3075	2918	27.55
6	A'	1677	1592	5.41
7	A'	1557	1478	12.64
8	A'	1538	1459	5.48
9	A'	1459	1385	0.05
10	A'	1252	1188	0.60
11	A'	1225	1163	0.18
12	A'	1083	1028	8.13
13	A'	1065	1011	1.86
14	A'	1022	971	0.05
15	A'	957	908	0.04
16	A'	898	853	0.40
17	A'	806	765	0.46
18	A'	740	703	55.60
19	A'	673	639	1.94
20	A'	530	503	0.64
21	A'	471	447	5.37
22	A'	211	200	1.81
23	A"	3222	3059	42.01
24	A"	3201	3038	7.16
25	A"	3160	3000	15.82
26	A"	1655	1571	0.27
27	A"	1547	1468	10.81
28	A"	1502	1425	1.36
29	A"	1383	1313	0.00
30	A"	1368	1298	0.15
31	A"	1203	1142	0.06
32	A"	1130	1073	4.05
33	A"	1022	970	0.00
34	A"	945	897	0.00
35	A"	856	813	0.02
36	A"	639	606	0.07
37	A"	413	392	0.00
38	A"	343	326	0.23
39	A"	41	39	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.914	0.000
C2	0.007	0.196	1.204
C3	0.007	-1.201	1.206
C4	0.007	-1.905	0.000
C5	0.007	-1.201	-1.206
C6	0.007	0.196	-1.204
C7	-0.029	2.425	0.000
H8	0.011	0.735	2.148
H9	0.012	-1.738	2.151
H10	0.010	-2.991	0.000
H11	0.012	-1.738	-2.151
H12	0.011	0.735	-2.148
H13	-1.060	2.796	0.000
H14	0.467	2.832	0.885
H15	0.467	2.832	-0.885

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4015	2.4347	2.8190	2.4347	1.4015	1.5111	2.1551	3.4143	3.9049	3.4143	2.1551	2.1628	2.1625	2.1625
C2	1.4015		1.3967	2.4212	2.7855	2.4071	2.5333	1.0874	2.1532	3.4065	3.8717	3.3944	3.0577	2.6952	3.3948
C3	2.4347	1.3967		1.3970	2.4129	2.7855	3.8211	2.1527	1.0863	2.1587	3.3999	3.8728	4.3095	4.0719	4.5664
C4	2.8190	2.4212	1.3970		1.3970	2.4212	4.3299	3.4035	2.1573	1.0859	2.1573	3.4035	4.8209	4.8412	4.8412
C5	2.4347	2.7855	2.4129	1.3970		1.3967	3.8211	3.8728	3.3999	2.1587	1.0863	2.1527	4.3095	4.5664	4.0719
C6	1.4015	2.4071	2.7855	2.4212	1.3967		2.5333	3.3944	3.8717	3.4065	2.1532	1.0874	3.0577	3.3948	2.6952
C7	1.5111	2.5333	3.8211	4.3299	3.8211	2.5333		2.7328	4.6855	5.4158	4.6855	2.7328	1.0958	1.0934	1.0934
H8	2.1551	1.0874	2.1527	3.4035	3.8728	3.3944	2.7328		2.4731	4.3008	4.9591	4.2953	3.1634	2.4899	3.7152
H9	3.4143	2.1532	1.0863	2.1573	3.3999	3.8717	4.6855	2.4731		2.4892	4.3015	4.9591	5.1315	4.7639	5.5054
H10	3.9049	3.4065	2.1587	1.0859	2.1587	3.4065	5.4158	4.3008	2.4892		2.4892	4.3008	5.8854	5.9078	5.9078
H11	3.4143	3.8717	3.3999	2.1573	1.0863	2.1532	4.6855	4.9591	4.3015	2.4892		2.4731	5.1315	5.5054	4.7639
H12	2.1551	3.3944	3.8728	3.4035	2.1527	1.0874	2.7328	4.2953	4.9591	4.3008	2.4731		3.1634	3.7152	2.4899
H13	2.1628	3.0577	4.3095	4.8209	4.3095	3.0577	1.0958	3.1634	5.1315	5.8854	5.1315	3.1634		1.7652	1.7652
H14	2.1625	2.6952	4.0719	4.8412	4.5664	3.3948	1.0934	2.4899	4.7639	5.9078	5.5054	3.7152	1.7652		1.7701
H15	2.1625	3.3948	4.5664	4.8412	4.0719	2.6952	1.0934	3.7152	5.5054	5.9078	4.7639	2.4899	1.7652	1.7701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.943	C1	C2	H8	119.436
C1	C6	C5	120.943	C1	C6	H12	119.436
C1	C7	H13	111.129	C1	C7	H14	111.246
C1	C7	H15	111.246	C2	C1	C6	118.353
C2	C1	C7	120.817	C2	C3	C4	120.153
C2	C3	H9	119.744	C3	C2	H8	119.621
C3	C4	C5	119.455	C3	C4	H10	120.272
C4	C3	H9	120.102	C4	C5	C6	120.153
C4	C5	H11	120.102	C5	C4	H10	120.272
C5	C6	H12	119.621	C6	C1	C7	120.817
C6	C5	H11	119.744	H13	C7	H14	107.480
H13	C7	H15	107.480	H14	C7	H15	108.082

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: B2PLYP/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.118
2	C	-0.198
3	C	-0.156
4	C	-0.166
5	C	-0.156
6	C	-0.198
7	C	-0.523
8	H	0.152
9	H	0.158
10	H	0.157
11	H	0.158
12	H	0.152
13	H	0.173
14	H	0.164
15	H	0.164

	x	y	z
x	4.525	-0.092	0.000
y	-0.092	13.237	0.000
z	0.000	0.000	11.567

<r²>	201.248
(<r²>)^1/2	14.186

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)