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	hartrees
Energy at 0K	-271.196113
Energy at 298.15K	-271.203883
Nuclear repulsion energy	267.434147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3086	18.25
2	A'	3117	3066	7.43
3	A'	3102	3051	10.24
4	A'	3042	2992	17.83
5	A'	2978	2929	27.71
6	A'	1623	1596	6.20
7	A'	1502	1477	11.98
8	A'	1469	1445	6.20
9	A'	1388	1365	0.48
10	A'	1212	1192	1.15
11	A'	1180	1161	0.26
12	A'	1035	1018	10.32
13	A'	1035	1018	3.00
14	A'	989	972	0.09
15	A'	951	935	0.04
16	A'	873	859	0.35
17	A'	784	771	0.71
18	A'	719	707	37.95
19	A'	689	677	14.48
20	A'	513	505	0.59
21	A'	459	452	5.75
22	A'	203	200	1.88
23	A"	3125	3074	43.11
24	A"	3104	3053	7.05
25	A"	3069	3018	14.04
26	A"	1602	1576	0.21
27	A"	1481	1456	11.58
28	A"	1444	1420	0.03
29	A"	1363	1341	0.02
30	A"	1314	1293	0.05
31	A"	1158	1139	0.04
32	A"	1092	1074	5.20
33	A"	981	965	0.02
34	A"	922	907	0.00
35	A"	827	814	0.01
36	A"	616	606	0.08
37	A"	401	394	0.01
38	A"	332	327	0.27
39	A"	19	19	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.919	0.000
C2	0.007	0.196	1.208
C3	0.007	-1.206	1.211
C4	0.007	-1.913	0.000
C5	0.007	-1.206	-1.211
C6	0.007	0.196	-1.208
C7	-0.029	2.432	0.000
H8	0.012	0.741	2.159
H9	0.013	-1.747	2.163
H10	0.011	-3.008	0.000
H11	0.013	-1.747	-2.163
H12	0.012	0.741	-2.159
H13	-1.068	2.809	0.000
H14	0.468	2.847	0.893
H15	0.468	2.847	-0.893

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4078	2.4457	2.8318	2.4457	1.4078	1.5128	2.1667	3.4334	3.9268	3.4334	2.1667	2.1730	2.1744	2.1744
C2	1.4078		1.4018	2.4303	2.7958	2.4160	2.5412	1.0965	2.1653	3.4240	3.8911	3.4112	3.0731	2.7087	3.4133
C3	2.4457	1.4018		1.4023	2.4220	2.7958	3.8337	2.1656	1.0954	2.1711	3.4173	3.8922	4.3292	4.0909	4.5890
C4	2.8318	2.4303	1.4023		1.4023	2.4303	4.3444	3.4214	2.1696	1.0950	2.1696	3.4214	4.8426	4.8643	4.8643
C5	2.4457	2.7958	2.4220	1.4023		1.4018	3.8337	3.8922	3.4173	2.1711	1.0954	2.1656	4.3292	4.5890	4.0909
C6	1.4078	2.4160	2.7958	2.4303	1.4018		2.5412	3.4112	3.8911	3.4240	2.1653	1.0965	3.0731	3.4133	2.7087
C7	1.5128	2.5412	3.8337	4.3444	3.8337	2.5412		2.7426	4.7055	5.4393	4.7055	2.7426	1.1060	1.1030	1.1030
H8	2.1667	1.0965	2.1656	3.4214	3.8922	3.4112	2.7426		2.4882	4.3263	4.9876	4.3187	3.1791	2.4991	3.7358
H9	3.4334	2.1653	1.0954	2.1696	3.4173	3.8911	4.7055	2.4882		2.5037	4.3264	4.9876	5.1581	4.7879	5.5361
H10	3.9268	3.4240	2.1711	1.0950	2.1711	3.4240	5.4393	4.3263	2.5037		2.5037	4.3263	5.9159	5.9397	5.9397
H11	3.4334	3.8911	3.4173	2.1696	1.0954	2.1653	4.7055	4.9876	4.3264	2.5037		2.4882	5.1581	5.5361	4.7879
H12	2.1667	3.4112	3.8922	3.4214	2.1656	1.0965	2.7426	4.3187	4.9876	4.3263	2.4882		3.1791	3.7358	2.4991
H13	2.1730	3.0731	4.3292	4.8426	4.3292	3.0731	1.1060	3.1791	5.1581	5.9159	5.1581	3.1791		1.7777	1.7777
H14	2.1744	2.7087	4.0909	4.8643	4.5890	3.4133	1.1030	2.4991	4.7879	5.9397	5.5361	3.7358	1.7777		1.7854
H15	2.1744	3.4133	4.5890	4.8643	4.0909	2.7087	1.1030	3.7358	5.5361	5.9397	4.7879	2.4991	1.7777	1.7854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.023	C1	C2	H8	119.291
C1	C6	C5	121.023	C1	C6	H12	119.291
C1	C7	H13	111.202	C1	C7	H14	111.500
C1	C7	H15	111.500	C2	C1	C6	118.198
C2	C1	C7	120.896	C2	C3	C4	120.156
C2	C3	H9	119.741	C3	C2	H8	119.685
C3	C4	C5	119.443	C3	C4	H10	120.278
C4	C3	H9	120.102	C4	C5	C6	120.156
C4	C5	H11	120.102	C5	C4	H10	120.278
C5	C6	H12	119.685	C6	C1	C7	120.896
C6	C5	H11	119.741	H13	C7	H14	107.177
H13	C7	H15	107.177	H14	C7	H15	108.067

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: PBEPBEultrafine/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	0.176
2	C	-0.182
3	C	-0.137
4	C	-0.140
5	C	-0.137
6	C	-0.182
7	C	-0.577
8	H	0.128
9	H	0.135
10	H	0.134
11	H	0.135
12	H	0.128
13	H	0.181
14	H	0.170
15	H	0.170

	x	y	z	Total
	-0.045	0.358	0.000	0.361
CHELPG
AIM
ESP

	x	y	z
x	4.651	-0.109	0.000
y	-0.109	13.917	0.000
z	0.000	0.000	11.954

<r²>	202.781
(<r²>)^1/2	14.240

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)