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	hartrees
Energy at 0K	-269.799990
Energy at 298.15K	-269.808417
Nuclear repulsion energy	270.722493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3348	3041	19.31
2	A'	3325	3020	14.17
3	A'	3309	3006	8.60
4	A'	3217	2923	32.83
5	A'	3162	2873	37.46
6	A'	1796	1632	9.74
7	A'	1653	1502	18.47
8	A'	1609	1461	5.85
9	A'	1538	1397	0.06
10	A'	1314	1194	0.45
11	A'	1288	1170	0.49
12	A'	1161	1055	6.13
13	A'	1121	1018	2.25
14	A'	1113	1011	0.03
15	A'	1083	984	0.04
16	A'	1010	918	0.75
17	A'	847	769	1.53
18	A'	817	742	66.99
19	A'	770	700	18.37
20	A'	562	510	0.92
21	A'	519	471	10.42
22	A'	228	207	2.66
23	A"	3334	3029	54.03
24	A"	3312	3009	4.56
25	A"	3240	2943	25.99
26	A"	1769	1607	1.24
27	A"	1620	1472	15.64
28	A"	1587	1441	0.28
29	A"	1464	1330	0.03
30	A"	1327	1206	0.00
31	A"	1218	1106	0.24
32	A"	1168	1061	4.31
33	A"	1096	996	0.00
34	A"	1072	974	0.00
35	A"	949	862	0.01
36	A"	680	618	0.08
37	A"	453	412	0.01
38	A"	367	333	0.37
39	A"	34	31	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.905	0.000
C2	0.007	0.192	1.192
C3	0.007	-1.193	1.195
C4	0.006	-1.892	0.000
C5	0.007	-1.193	-1.195
C6	0.007	0.192	-1.192
C7	-0.026	2.415	0.000
H8	0.010	0.723	2.129
H9	0.010	-1.725	2.130
H10	0.009	-2.967	0.000
H11	0.010	-1.725	-2.130
H12	0.010	0.723	-2.129
H13	-1.050	2.781	0.000
H14	0.468	2.817	0.878
H15	0.468	2.817	-0.878

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3893	2.4137	2.7961	2.4137	1.3893	1.5104	2.1363	3.3836	3.8715	3.3836	2.1363	2.1520	2.1547	2.1547
C2	1.3893		1.3845	2.4005	2.7597	2.3850	2.5227	1.0766	2.1334	3.3763	3.8355	3.3634	3.0397	2.6839	3.3750
C3	2.4137	1.3845		1.3842	2.3896	2.7597	3.8002	2.1316	1.0758	2.1390	3.3670	3.8363	4.2814	4.0485	4.5372
C4	2.7961	2.4005	1.3842		1.3842	2.4005	4.3063	3.3718	2.1365	1.0754	2.1365	3.3718	4.7900	4.8119	4.8119
C5	2.4137	2.7597	2.3896	1.3842		1.3845	3.8002	3.8363	3.3670	2.1390	1.0758	2.1316	4.2814	4.5372	4.0485
C6	1.3893	2.3850	2.7597	2.4005	1.3845		2.5227	3.3634	3.8355	3.3763	2.1334	1.0766	3.0397	3.3750	2.6839
C7	1.5104	2.5227	3.8002	4.3063	3.8002	2.5227		2.7189	4.6552	5.3816	4.6552	2.7189	1.0873	1.0846	1.0846
H8	2.1363	1.0766	2.1316	3.3718	3.8363	3.3634	2.7189		2.4480	4.2603	4.9121	4.2573	3.1444	2.4812	3.6920
H9	3.3836	2.1334	1.0758	2.1365	3.3670	3.8355	4.6552	2.4480		2.4658	4.2599	4.9121	5.0948	4.7331	5.4664
H10	3.8715	3.3763	2.1390	1.0754	2.1390	3.3763	5.3816	4.2603	2.4658		2.4658	4.2603	5.8442	5.8681	5.8681
H11	3.3836	3.8355	3.3670	2.1365	1.0758	2.1334	4.6552	4.9121	4.2599	2.4658		2.4480	5.0948	5.4664	4.7331
H12	2.1363	3.3634	3.8363	3.3718	2.1316	1.0766	2.7189	4.2573	4.9121	4.2603	2.4480		3.1444	3.6920	2.4812
H13	2.1520	3.0397	4.2814	4.7900	4.2814	3.0397	1.0873	3.1444	5.0948	5.8442	5.0948	3.1444		1.7537	1.7537
H14	2.1547	2.6839	4.0485	4.8119	4.5372	3.3750	1.0846	2.4812	4.7331	5.8681	5.4664	3.6920	1.7537		1.7557
H15	2.1547	3.3750	4.5372	4.8119	4.0485	2.6839	1.0846	3.6920	5.4664	5.8681	4.7331	2.4812	1.7537	1.7557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.962	C1	C2	H8	119.543
C1	C6	C5	120.962	C1	C6	H12	119.543
C1	C7	H13	110.826	C1	C7	H14	111.205
C1	C7	H15	111.205	C2	C1	C6	118.268
C2	C1	C7	120.861	C2	C3	C4	120.227
C2	C3	H9	119.725	C3	C2	H8	119.495
C3	C4	C5	119.354	C3	C4	H10	120.323
C4	C3	H9	120.048	C4	C5	C6	120.227
C4	C5	H11	120.048	C5	C4	H10	120.323
C5	C6	H12	119.495	C6	C1	C7	120.861
C6	C5	H11	119.725	H13	C7	H14	107.690
H13	C7	H15	107.690	H14	C7	H15	108.069

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: HF/6-311G**

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	-0.113
2	C	-0.108
3	C	-0.076
4	C	-0.113
5	C	-0.076
6	C	-0.108
7	C	-0.173
8	H	0.086
9	H	0.096
10	H	0.095
11	H	0.096
12	H	0.086
13	H	0.112
14	H	0.098
15	H	0.098

	x	y	z	Total
	-0.030	0.335	0.000	0.336
CHELPG
AIM
ESP

	x	y	z
x	5.583	-0.073	0.000
y	-0.073	13.282	0.000
z	0.000	0.000	11.678

<r²>	199.403
(<r²>)^1/2	14.121

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)