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	hartrees
Energy at 0K	-269.977474
Energy at 298.15K	-269.985556
Nuclear repulsion energy	268.772760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3101	10.59
2	A'	3203	3078	6.34
3	A'	3189	3065	5.77
4	A'	3112	2991	15.89
5	A'	3050	2932	18.51
6	A'	1646	1582	5.24
7	A'	1550	1490	9.65
8	A'	1550	1489	16.26
9	A'	1454	1397	7.24
10	A'	1242	1194	0.71
11	A'	1239	1191	0.10
12	A'	1098	1055	14.67
13	A'	1067	1026	2.52
14	A'	1041	1001	0.37
15	A'	1032	992	0.07
16	A'	930	894	0.27
17	A'	808	776	0.95
18	A'	760	731	33.86
19	A'	733	704	54.72
20	A'	541	520	0.57
21	A'	477	459	11.49
22	A'	211	203	3.28
23	A"	3211	3086	27.52
24	A"	3190	3066	2.79
25	A"	3137	3015	10.77
26	A"	1629	1566	0.24
27	A"	1552	1492	16.81
28	A"	1500	1442	2.25
29	A"	1396	1342	0.07
30	A"	1337	1285	0.00
31	A"	1229	1182	0.13
32	A"	1133	1089	6.81
33	A"	1027	987	0.07
34	A"	1003	965	0.00
35	A"	871	837	0.01
36	A"	658	633	0.16
37	A"	421	405	0.00
38	A"	346	332	0.50
39	A"	17	16	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.911	0.000
C2	0.007	0.195	1.204
C3	0.007	-1.200	1.206
C4	0.006	-1.903	0.000
C5	0.007	-1.200	-1.206
C6	0.007	0.195	-1.204
C7	-0.028	2.425	0.000
H8	0.011	0.737	2.146
H9	0.011	-1.738	2.148
H10	0.009	-2.987	0.000
H11	0.011	-1.738	-2.148
H12	0.011	0.737	-2.146
H13	-1.065	2.787	0.000
H14	0.471	2.829	0.888
H15	0.471	2.829	-0.888

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4003	2.4305	2.8132	2.4305	1.4003	1.5145	2.1525	3.4102	3.8981	3.4102	2.1525	2.1595	2.1646	2.1646
C2	1.4003		1.3951	2.4187	2.7841	2.4076	2.5340	1.0863	2.1515	3.4028	3.8695	3.3928	3.0517	2.6925	3.3952
C3	2.4305	1.3951		1.3954	2.4111	2.7841	3.8200	2.1527	1.0853	2.1562	3.3965	3.8704	4.3004	4.0676	4.5639
C4	2.8132	2.4187	1.3954		1.3954	2.4187	4.3275	3.4014	2.1544	1.0849	2.1544	3.4014	4.8100	4.8363	4.8363
C5	2.4305	2.7841	2.4111	1.3954		1.3951	3.8200	3.8704	3.3965	2.1562	1.0853	2.1527	4.3004	4.5639	4.0676
C6	1.4003	2.4076	2.7841	2.4187	1.3951		2.5340	3.3928	3.8695	3.4028	2.1515	1.0863	3.0517	3.3952	2.6925
C7	1.5145	2.5340	3.8200	4.3275	3.8200	2.5340		2.7302	4.6845	5.4124	4.6845	2.7302	1.0986	1.0957	1.0957
H8	2.1525	1.0863	2.1527	3.4014	3.8704	3.3928	2.7302		2.4748	4.2981	4.9558	4.2910	3.1562	2.4836	3.7137
H9	3.4102	2.1515	1.0853	2.1544	3.3965	3.8695	4.6845	2.4748		2.4851	4.2962	4.9558	5.1228	4.7596	5.5033
H10	3.8981	3.4028	2.1562	1.0849	2.1562	3.4028	5.4124	4.2981	2.4851		2.4851	4.2981	5.8731	5.9018	5.9018
H11	3.4102	3.8695	3.3965	2.1544	1.0853	2.1515	4.6845	4.9558	4.2962	2.4851		2.4748	5.1228	5.5033	4.7596
H12	2.1525	3.3928	3.8704	3.4014	2.1527	1.0863	2.7302	4.2910	4.9558	4.2981	2.4748		3.1562	3.7137	2.4836
H13	2.1595	3.0517	4.3004	4.8100	4.3004	3.0517	1.0986	3.1562	5.1228	5.8731	5.1228	3.1562		1.7746	1.7746
H14	2.1646	2.6925	4.0676	4.8363	4.5639	3.3952	1.0957	2.4836	4.7596	5.9018	5.5033	3.7137	1.7746		1.7767
H15	2.1646	3.3952	4.5639	4.8363	4.0676	2.6925	1.0957	3.7137	5.5033	5.9018	4.7596	2.4836	1.7746	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.792	C1	C2	H8	119.378
C1	C6	C5	120.792	C1	C6	H12	119.378
C1	C7	H13	110.453	C1	C7	H14	111.031
C1	C7	H15	111.031	C2	C1	C6	118.560
C2	C1	C7	120.714	C2	C3	C4	120.168
C2	C3	H9	119.797	C3	C2	H8	119.830
C3	C4	C5	119.521	C3	C4	H10	120.239
C4	C3	H9	120.035	C4	C5	C6	120.168
C4	C5	H11	120.035	C5	C4	H10	120.239
C5	C6	H12	119.830	C6	C1	C7	120.714
C6	C5	H11	119.797	H13	C7	H14	107.938
H13	C7	H15	107.938	H14	C7	H15	108.332

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: B3PW91/3-21G

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	-0.005
2	C	-0.213
3	C	-0.214
4	C	-0.220
5	C	-0.214
6	C	-0.213
7	C	-0.657
8	H	0.208
9	H	0.214
10	H	0.213
11	H	0.214
12	H	0.208
13	H	0.235
14	H	0.222
15	H	0.222

	x	y	z	Total
	-0.052	0.393	0.000	0.396
CHELPG
AIM
ESP

	x	y	z
x	3.722	-0.094	0.000
y	-0.094	12.740	0.000
z	0.000	0.000	11.050

<r²>	201.059
(<r²>)^1/2	14.180

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)