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	hartrees
Energy at 0K	-270.079666
Energy at 298.15K	-270.087734
Nuclear repulsion energy	268.530568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3095	12.49
2	A'	3195	3073	7.32
3	A'	3181	3060	6.76
4	A'	3097	2979	18.98
5	A'	3044	2928	20.62
6	A'	1636	1574	4.95
7	A'	1557	1498	7.33
8	A'	1551	1492	14.85
9	A'	1462	1406	4.26
10	A'	1243	1195	0.48
11	A'	1231	1184	0.52
12	A'	1102	1060	12.42
13	A'	1066	1026	1.89
14	A'	1039	999	0.45
15	A'	1031	992	0.05
16	A'	930	895	0.32
17	A'	804	774	0.87
18	A'	761	732	29.47
19	A'	734	706	46.19
20	A'	541	521	0.55
21	A'	479	461	9.41
22	A'	212	204	2.81
23	A"	3203	3081	32.13
24	A"	3182	3061	3.50
25	A"	3122	3003	12.81
26	A"	1621	1559	0.15
27	A"	1559	1500	14.05
28	A"	1504	1447	2.43
29	A"	1402	1349	0.12
30	A"	1316	1266	0.00
31	A"	1231	1184	0.13
32	A"	1133	1090	5.44
33	A"	1028	989	0.02
34	A"	1002	964	0.00
35	A"	870	837	0.01
36	A"	661	636	0.12
37	A"	424	408	0.00
38	A"	346	333	0.44
39	A"	15	15	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.911	0.000
C2	0.007	0.195	1.205
C3	0.007	-1.201	1.207
C4	0.006	-1.905	0.000
C5	0.007	-1.201	-1.207
C6	0.007	0.195	-1.205
C7	-0.028	2.430	0.000
H8	0.011	0.736	2.146
H9	0.011	-1.739	2.148
H10	0.009	-2.989	0.000
H11	0.011	-1.739	-2.148
H12	0.011	0.736	-2.146
H13	-1.064	2.793	0.000
H14	0.470	2.833	0.888
H15	0.470	2.833	-0.888

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4016	2.4328	2.8158	2.4328	1.4016	1.5189	2.1528	3.4114	3.8996	3.4114	2.1528	2.1644	2.1679	2.1679
C2	1.4016		1.3963	2.4207	2.7865	2.4097	2.5391	1.0852	2.1517	3.4038	3.8708	3.3939	3.0579	2.6974	3.3992
C3	2.4328	1.3963		1.3967	2.4133	2.7865	3.8264	2.1527	1.0842	2.1564	3.3977	3.8718	4.3083	4.0736	4.5694
C4	2.8158	2.4207	1.3967		1.3967	2.4207	4.3344	3.4023	2.1546	1.0838	2.1546	3.4023	4.8184	4.8427	4.8427
C5	2.4328	2.7865	2.4133	1.3967		1.3963	3.8264	3.8718	3.3977	2.1564	1.0842	2.1527	4.3083	4.5694	4.0736
C6	1.4016	2.4097	2.7865	2.4207	1.3963		2.5391	3.3939	3.8708	3.4038	2.1517	1.0852	3.0579	3.3992	2.6974
C7	1.5189	2.5391	3.8264	4.3344	3.8264	2.5391		2.7340	4.6898	5.4183	4.6898	2.7340	1.0979	1.0950	1.0950
H8	2.1528	1.0852	2.1527	3.4023	3.8718	3.3939	2.7340		2.4748	4.2982	4.9560	4.2913	3.1612	2.4885	3.7164
H9	3.4114	2.1517	1.0842	2.1546	3.3977	3.8708	4.6898	2.4748		2.4852	4.2964	4.9560	5.1296	4.7650	5.5076
H10	3.8996	3.4038	2.1564	1.0838	2.1564	3.4038	5.4183	4.2982	2.4852		2.4852	4.2982	5.8807	5.9071	5.9071
H11	3.4114	3.8708	3.3977	2.1546	1.0842	2.1517	4.6898	4.9560	4.2964	2.4852		2.4748	5.1296	5.5076	4.7650
H12	2.1528	3.3939	3.8718	3.4023	2.1527	1.0852	2.7340	4.2913	4.9560	4.2982	2.4748		3.1612	3.7164	2.4885
H13	2.1644	3.0579	4.3083	4.8184	4.3083	3.0579	1.0979	3.1612	5.1296	5.8807	5.1296	3.1612		1.7727	1.7727
H14	2.1679	2.6974	4.0736	4.8427	4.5694	3.3992	1.0950	2.4885	4.7650	5.9071	5.5076	3.7164	1.7727		1.7755
H15	2.1679	3.3992	4.5694	4.8427	4.0736	2.6974	1.0950	3.7164	5.5076	5.9071	4.7650	2.4885	1.7727	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.803	C1	C2	H8	119.377
C1	C6	C5	120.803	C1	C6	H12	119.377
C1	C7	H13	110.575	C1	C7	H14	111.029
C1	C7	H15	111.029	C2	C1	C6	118.543
C2	C1	C7	120.723	C2	C3	C4	120.162
C2	C3	H9	119.801	C3	C2	H8	119.819
C3	C4	C5	119.527	C3	C4	H10	120.236
C4	C3	H9	120.037	C4	C5	C6	120.162
C4	C5	H11	120.037	C5	C4	H10	120.236
C5	C6	H12	119.819	C6	C1	C7	120.723
C6	C5	H11	119.801	H13	C7	H14	107.873
H13	C7	H15	107.873	H14	C7	H15	108.338

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: B3LYP/3-21G*

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	0.014
2	C	-0.189
3	C	-0.183
4	C	-0.190
5	C	-0.183
6	C	-0.189
7	C	-0.598
8	H	0.178
9	H	0.184
10	H	0.183
11	H	0.184
12	H	0.178
13	H	0.212
14	H	0.200
15	H	0.200

	x	y	z	Total
	-0.048	0.367	0.000	0.370
CHELPG
AIM
ESP

	x	y	z
x	3.698	-0.094	0.000
y	-0.094	12.748	0.000
z	0.000	0.000	11.062

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)