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	hartrees
Energy at 0K	-271.518326
Energy at 298.15K	-271.526347
Nuclear repulsion energy	269.270966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3081	13.86
2	A'	3216	3061	5.66
3	A'	3201	3047	9.22
4	A'	3133	2982	15.12
5	A'	3063	2915	29.19
6	A'	1682	1601	9.47
7	A'	1546	1471	14.43
8	A'	1496	1424	8.33
9	A'	1421	1352	1.72
10	A'	1248	1188	0.60
11	A'	1211	1153	0.42
12	A'	1064	1013	4.12
13	A'	1064	1012	9.10
14	A'	1020	971	0.08
15	A'	1008	960	0.02
16	A'	918	873	0.58
17	A'	808	769	0.81
18	A'	746	710	65.95
19	A'	711	677	22.39
20	A'	529	503	0.62
21	A'	475	452	10.04
22	A'	210	200	2.64
23	A"	3224	3069	33.76
24	A"	3202	3048	6.42
25	A"	3158	3006	14.36
26	A"	1659	1579	0.25
27	A"	1512	1439	13.79
28	A"	1479	1408	0.63
29	A"	1379	1313	0.01
30	A"	1352	1287	0.01
31	A"	1187	1130	0.03
32	A"	1121	1067	7.22
33	A"	1006	957	0.06
34	A"	989	941	0.00
35	A"	863	821	0.02
36	A"	634	604	0.10
37	A"	415	395	0.01
38	A"	343	326	0.37
39	A"	32	30	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.913	0.000
C2	0.008	0.195	1.200
C3	0.008	-1.198	1.203
C4	0.007	-1.901	0.000
C5	0.008	-1.198	-1.203
C6	0.008	0.195	-1.200
C7	-0.030	2.418	0.000
H8	0.012	0.734	2.143
H9	0.012	-1.734	2.146
H10	0.010	-2.986	0.000
H11	0.012	-1.734	-2.146
H12	0.012	0.734	-2.143
H13	-1.062	2.785	0.000
H14	0.463	2.828	0.884
H15	0.463	2.828	-0.884

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3984	2.4299	2.8142	2.4299	1.3984	1.5047	2.1507	3.4083	3.8990	3.4083	2.1507	2.1545	2.1586	2.1586
C2	1.3984		1.3929	2.4149	2.7770	2.3994	2.5260	1.0864	2.1490	3.3994	3.8623	3.3860	3.0485	2.6911	3.3890
C3	2.4299	1.3929		1.3930	2.4054	2.7770	3.8106	2.1485	1.0853	2.1546	3.3916	3.8634	4.2962	4.0646	4.5580
C4	2.8142	2.4149	1.3930		1.3930	2.4149	4.3186	3.3962	2.1526	1.0849	2.1526	3.3962	4.8064	4.8328	4.8328
C5	2.4299	2.7770	2.4054	1.3930		1.3929	3.8106	3.8634	3.3916	2.1546	1.0853	2.1485	4.2962	4.5580	4.0646
C6	1.3984	2.3994	2.7770	2.4149	1.3929		2.5260	3.3860	3.8623	3.3994	2.1490	1.0864	3.0485	3.3890	2.6911
C7	1.5047	2.5260	3.8106	4.3186	3.8106	2.5260		2.7259	4.6741	5.4034	4.6741	2.7259	1.0954	1.0927	1.0927
H8	2.1507	1.0864	2.1485	3.3962	3.8634	3.3860	2.7259		2.4681	4.2927	4.9487	4.2863	3.1553	2.4851	3.7090
H9	3.4083	2.1490	1.0853	2.1526	3.3916	3.8623	4.6741	2.4681		2.4843	4.2923	4.9487	5.1173	4.7555	5.4960
H10	3.8990	3.3994	2.1546	1.0849	2.1546	3.3994	5.4034	4.2927	2.4843		2.4843	4.2927	5.8696	5.8985	5.8985
H11	3.4083	3.8623	3.3916	2.1526	1.0853	2.1490	4.6741	4.9487	4.2923	2.4843		2.4681	5.1173	5.4960	4.7555
H12	2.1507	3.3860	3.8634	3.3962	2.1485	1.0864	2.7259	4.2863	4.9487	4.2927	2.4681		3.1553	3.7090	2.4851
H13	2.1545	3.0485	4.2962	4.8064	4.2962	3.0485	1.0954	3.1553	5.1173	5.8696	5.1173	3.1553		1.7633	1.7633
H14	2.1586	2.6911	4.0646	4.8328	4.5580	3.3890	1.0927	2.4851	4.7555	5.8985	5.4960	3.7090	1.7633		1.7686
H15	2.1586	3.3890	4.5580	4.8328	4.0646	2.6911	1.0927	3.7090	5.4960	5.8985	4.7555	2.4851	1.7633	1.7686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.037	C1	C2	H8	119.358
C1	C6	C5	121.037	C1	C6	H12	119.358
C1	C7	H13	110.934	C1	C7	H14	111.438
C1	C7	H15	111.438	C2	C1	C6	118.173
C2	C1	C7	120.908	C2	C3	C4	120.178
C2	C3	H9	119.745	C3	C2	H8	119.606
C3	C4	C5	119.397	C3	C4	H10	120.301
C4	C3	H9	120.076	C4	C5	C6	120.178
C4	C5	H11	120.076	C5	C4	H10	120.301
C5	C6	H12	119.606	C6	C1	C7	120.908
C6	C5	H11	119.745	H13	C7	H14	107.389
H13	C7	H15	107.389	H14	C7	H15	108.060

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: mPW1PW91/6-31+G**

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	0.442
2	C	-0.303
3	C	-0.114
4	C	-0.152
5	C	-0.114
6	C	-0.303
7	C	-0.765
8	H	0.152
9	H	0.157
10	H	0.157
11	H	0.157
12	H	0.152
13	H	0.188
14	H	0.173
15	H	0.173

	x	y	z	Total
	-0.048	0.422	0.000	0.424
CHELPG
AIM
ESP

	x	y	z
x	7.262	-0.104	0.000
y	-0.104	14.552	0.000
z	0.000	0.000	12.773

<r²>	200.898
(<r²>)^1/2	14.174

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)