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	hartrees
Energy at 0K	-271.578779
Energy at 298.15K	-271.586784
Nuclear repulsion energy	268.713501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3079	17.78
2	A'	3184	3059	8.54
3	A'	3170	3045	9.67
4	A'	3097	2976	21.56
5	A'	3037	2918	29.28
6	A'	1665	1599	6.31
7	A'	1542	1482	12.39
8	A'	1502	1443	4.96
9	A'	1426	1370	0.02
10	A'	1235	1187	1.07
11	A'	1209	1162	0.24
12	A'	1066	1024	9.01
13	A'	1057	1016	1.98
14	A'	1017	977	0.06
15	A'	996	957	0.04
16	A'	912	876	0.36
17	A'	801	769	0.67
18	A'	747	718	37.58
19	A'	712	684	10.83
20	A'	528	508	0.59
21	A'	477	458	5.10
22	A'	211	203	1.65
23	A"	3192	3067	43.71
24	A"	3171	3047	6.24
25	A"	3124	3002	16.29
26	A"	1642	1578	0.37
27	A"	1516	1456	10.75
28	A"	1482	1423	0.02
29	A"	1362	1309	0.00
30	A"	1346	1293	0.11
31	A"	1186	1140	0.07
32	A"	1118	1074	4.28
33	A"	1005	966	0.00
34	A"	970	932	0.00
35	A"	860	826	0.01
36	A"	637	612	0.07
37	A"	417	400	0.00
38	A"	343	329	0.26
39	A"	33	32	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.914	0.000
C2	0.008	0.194	1.202
C3	0.008	-1.201	1.205
C4	0.007	-1.905	0.000
C5	0.008	-1.201	-1.205
C6	0.008	0.194	-1.202
C7	-0.029	2.425	0.000
H8	0.012	0.734	2.146
H9	0.012	-1.738	2.150
H10	0.010	-2.991	0.000
H11	0.012	-1.738	-2.150
H12	0.012	0.734	-2.146
H13	-1.060	2.799	0.000
H14	0.465	2.836	0.885
H15	0.465	2.836	-0.885

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4011	2.4340	2.8184	2.4340	1.4011	1.5111	2.1537	3.4137	3.9044	3.4137	2.1537	2.1649	2.1660	2.1660
C2	1.4011		1.3952	2.4189	2.7826	2.4046	2.5339	1.0874	2.1521	3.4044	3.8690	3.3918	3.0609	2.6998	3.3981
C3	2.4340	1.3952		1.3956	2.4104	2.7826	3.8207	2.1518	1.0865	2.1577	3.3974	3.8700	4.3116	4.0755	4.5692
C4	2.8184	2.4189	1.3956		1.3956	2.4189	4.3293	3.4014	2.1560	1.0861	2.1560	3.4014	4.8229	4.8445	4.8445
C5	2.4340	2.7826	2.4104	1.3956		1.3952	3.8207	3.8700	3.3974	2.1577	1.0865	2.1518	4.3116	4.5692	4.0755
C6	1.4011	2.4046	2.7826	2.4189	1.3952		2.5339	3.3918	3.8690	3.4044	2.1521	1.0874	3.0609	3.3981	2.6998
C7	1.5111	2.5339	3.8207	4.3293	3.8207	2.5339		2.7322	4.6851	5.4154	4.6851	2.7322	1.0973	1.0941	1.0941
H8	2.1537	1.0874	2.1518	3.4014	3.8700	3.3918	2.7322		2.4724	4.2990	4.9564	4.2925	3.1652	2.4926	3.7167
H9	3.4137	2.1521	1.0865	2.1560	3.3974	3.8690	4.6851	2.4724		2.4878	4.2990	4.9564	5.1337	4.7673	5.5081
H10	3.9044	3.4044	2.1577	1.0861	2.1577	3.4044	5.4154	4.2990	2.4878		2.4878	4.2990	5.8875	5.9113	5.9113
H11	3.4137	3.8690	3.3974	2.1560	1.0865	2.1521	4.6851	4.9564	4.2990	2.4878		2.4724	5.1337	5.5081	4.7673
H12	2.1537	3.3918	3.8700	3.4014	2.1518	1.0874	2.7322	4.2925	4.9564	4.2990	2.4724		3.1652	3.7167	2.4926
H13	2.1649	3.0609	4.3116	4.8229	4.3116	3.0609	1.0973	3.1652	5.1337	5.8875	5.1337	3.1652		1.7641	1.7641
H14	2.1660	2.6998	4.0755	4.8445	4.5692	3.3981	1.0941	2.4926	4.7673	5.9113	5.5081	3.7167	1.7641		1.7707
H15	2.1660	3.3981	4.5692	4.8445	4.0755	2.6998	1.0941	3.7167	5.5081	5.9113	4.7673	2.4926	1.7641	1.7707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.013	C1	C2	H8	119.336
C1	C6	C5	121.013	C1	C6	H12	119.336
C1	C7	H13	111.198	C1	C7	H14	111.482
C1	C7	H15	111.482	C2	C1	C6	118.208
C2	C1	C7	120.891	C2	C3	C4	120.163
C2	C3	H9	119.752	C3	C2	H8	119.651
C3	C4	C5	119.439	C3	C4	H10	120.280
C4	C3	H9	120.085	C4	C5	C6	120.163
C4	C5	H11	120.085	C5	C4	H10	120.280
C5	C6	H12	119.651	C6	C1	C7	120.891
C6	C5	H11	119.752	H13	C7	H14	107.219
H13	C7	H15	107.219	H14	C7	H15	108.026

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: B3LYP/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	0.124
2	C	-0.119
3	C	-0.083
4	C	-0.089
5	C	-0.083
6	C	-0.119
7	C	-0.380
8	H	0.075
9	H	0.082
10	H	0.082
11	H	0.082
12	H	0.075
13	H	0.126
14	H	0.113
15	H	0.113

	x	y	z	Total
	-0.043	0.340	0.000	0.342
CHELPG
AIM
ESP

	x	y	z
x	4.647	-0.098	0.000
y	-0.098	13.580	0.000
z	0.000	0.000	11.772

<r²>	201.325
(<r²>)^1/2	14.189

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)