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	hartrees
Energy at 0K
Energy at 298.15K	0.023020
Nuclear repulsion energy	158.436027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2788	2962	45.76
2	A'	2771	2944	49.53
3	A'	2761	2933	121.20
4	A'	2749	2921	10.25
5	A'	2690	2857	77.53
6	A'	1650	1753	34.06
7	A'	1528	1623	41.26
8	A'	1342	1426	101.52
9	A'	1323	1405	21.17
10	A'	1245	1322	51.70
11	A'	1213	1289	1.05
12	A'	1137	1208	3.93
13	A'	1033	1097	74.13
14	A'	1024	1087	8.29
15	A'	984	1045	0.01
16	A'	913	970	0.21
17	A'	832	884	0.57
18	A'	782	830	88.94
19	A'	609	647	8.30
20	A'	516	548	0.41
21	A'	441	469	8.82
22	A'	184	196	1.66
23	A"	2763	2935	239.74
24	A"	2754	2926	24.49
25	A"	2695	2863	52.94
26	A"	1641	1744	11.81
27	A"	1484	1576	2.77
28	A"	1302	1383	0.29
29	A"	1241	1318	22.26
30	A"	1235	1312	18.50
31	A"	1158	1230	11.22
32	A"	1084	1151	0.89
33	A"	984	1045	20.34
34	A"	973	1033	0.00
35	A"	880	935	0.00
36	A"	598	635	0.00
37	A"	351	373	0.26
38	A"	348	370	1.41
39	A"	8i	8i	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.915	0.000
C2	0.005	0.204	1.218
C3	0.005	-1.200	1.216
C4	0.004	-1.907	0.000
C5	0.005	-1.200	-1.216
C6	0.005	0.204	-1.218
C7	-0.016	2.412	0.000
H8	0.006	0.742	2.163
H9	0.005	-1.741	2.160
H10	0.003	-2.993	0.000
H11	0.005	-1.741	-2.160
H12	0.006	0.742	-2.163
H13	-1.048	2.780	0.000
H14	0.481	2.825	0.883
H15	0.481	2.825	-0.883

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4101	2.4395	2.8212	2.4395	1.4101	1.4972	2.1694	3.4226	3.9072	3.4226	2.1694	2.1413	2.1581	2.1581
C2	1.4101		1.4037	2.4361	2.8095	2.4352	2.5218	1.0877	2.1603	3.4202	3.8969	3.4228	3.0379	2.6851	3.3931
C3	2.4395	1.4037		1.4064	2.4322	2.8095	3.8112	2.1607	1.0874	2.1660	3.4188	3.8972	4.2928	4.0667	4.5646
C4	2.8212	2.4361	1.4064		1.4064	2.4361	4.3183	3.4194	2.1661	1.0861	2.1661	3.4194	4.8031	4.8367	4.8367
C5	2.4395	2.8095	2.4322	1.4064		1.4037	3.8112	3.8972	3.4188	2.1660	1.0874	2.1607	4.2928	4.5646	4.0667
C6	1.4101	2.4352	2.8095	2.4361	1.4037		2.5218	3.4228	3.8969	3.4202	2.1603	1.0877	3.0379	3.3931	2.6851
C7	1.4972	2.5218	3.8112	4.3183	3.8112	2.5218		2.7321	4.6804	5.4044	4.6804	2.7321	1.0960	1.0946	1.0946
H8	2.1694	1.0877	2.1607	3.4194	3.8972	3.4228	2.7321		2.4828	4.3158	4.9846	4.3251	3.1528	2.4897	3.7203
H9	3.4226	2.1603	1.0874	2.1661	3.4188	3.8969	4.6804	2.4828		2.4964	4.3194	4.9846	5.1193	4.7642	5.5073
H10	3.9072	3.4202	2.1660	1.0861	2.1660	3.4202	5.4044	4.3158	2.4964		2.4964	4.3158	5.8675	5.9035	5.9035
H11	3.4226	3.8969	3.4188	2.1661	1.0874	2.1603	4.6804	4.9846	4.3194	2.4964		2.4828	5.1193	5.5073	4.7642
H12	2.1694	3.4228	3.8972	3.4194	2.1607	1.0877	2.7321	4.3251	4.9846	4.3158	2.4828		3.1528	3.7203	2.4897
H13	2.1413	3.0379	4.2928	4.8031	4.2928	3.0379	1.0960	3.1528	5.1193	5.8675	5.1193	3.1528		1.7668	1.7668
H14	2.1581	2.6851	4.0667	4.8367	4.5646	3.3931	1.0946	2.4897	4.7642	5.9035	5.5073	3.7203	1.7668		1.7670
H15	2.1581	3.3931	4.5646	4.8367	4.0667	2.6851	1.0946	3.7203	5.5073	5.9035	4.7642	2.4897	1.7668	1.7670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.225	C1	C2	H8	120.024
C1	C6	C5	120.225	C1	C6	H12	120.024
C1	C7	H13	110.368	C1	C7	H14	111.805
C1	C7	H15	111.805	C2	C1	C6	119.427
C2	C1	C7	120.285	C2	C3	C4	120.211
C2	C3	H9	119.737	C3	C2	H8	119.752
C3	C4	C5	119.701	C3	C4	H10	120.149
C4	C3	H9	120.052	C4	C5	C6	120.211
C4	C5	H11	120.052	C5	C4	H10	120.149
C5	C6	H12	119.752	C6	C1	C7	120.285
C6	C5	H11	119.737	H13	C7	H14	107.514
H13	C7	H15	107.514	H14	C7	H15	107.630

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: PM6

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	0.131
2	C	-0.232
3	C	-0.097
4	C	-0.195
5	C	-0.097
6	C	-0.232
7	C	-0.506
8	H	0.152
9	H	0.139
10	H	0.147
11	H	0.139
12	H	0.152
13	H	0.169
14	H	0.165
15	H	0.165

	x	y	z	Total
	-0.062	0.680	0.000	0.683
CHELPG
AIM
ESP

	x	y	z
x	2.306	-0.052	0.000
y	-0.052	11.414	0.000
z	0.000	0.000	10.044

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: PM6

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)