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	hartrees
Energy at 0K	-271.548721
Energy at 298.15K	-271.556747
Nuclear repulsion energy	269.872524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3073	19.54
2	A'	3198	3052	9.75
3	A'	3183	3038	10.45
4	A'	3116	2974	22.17
5	A'	3054	2914	30.67
6	A'	1683	1606	7.70
7	A'	1550	1479	16.64
8	A'	1511	1442	8.31
9	A'	1430	1365	1.54
10	A'	1250	1193	0.45
11	A'	1213	1158	0.34
12	A'	1070	1021	9.56
13	A'	1065	1016	3.29
14	A'	1025	978	0.07
15	A'	996	951	0.03
16	A'	910	869	0.47
17	A'	809	773	0.74
18	A'	746	712	48.12
19	A'	716	683	33.08
20	A'	531	507	0.72
21	A'	477	455	10.46
22	A'	210	200	2.76
23	A"	3207	3061	48.31
24	A"	3185	3040	7.23
25	A"	3141	2998	18.47
26	A"	1660	1584	0.36
27	A"	1523	1454	16.04
28	A"	1487	1419	0.00
29	A"	1372	1309	0.00
30	A"	1355	1293	0.03
31	A"	1189	1135	0.05
32	A"	1122	1071	6.60
33	A"	1010	964	0.03
34	A"	970	926	0.00
35	A"	857	818	0.02
36	A"	638	609	0.11
37	A"	415	396	0.01
38	A"	343	327	0.35
39	A"	32	31	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.910	0.000
C2	0.007	0.194	1.196
C3	0.007	-1.195	1.199
C4	0.007	-1.896	0.000
C5	0.007	-1.195	-1.199
C6	0.007	0.194	-1.196
C7	-0.029	2.412	0.000
H8	0.011	0.732	2.140
H9	0.012	-1.731	2.142
H10	0.010	-2.980	0.000
H11	0.012	-1.731	-2.142
H12	0.011	0.732	-2.140
H13	-1.058	2.783	0.000
H14	0.464	2.825	0.882
H15	0.464	2.825	-0.882

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3946	2.4233	2.8064	2.4233	1.3946	1.5023	2.1471	3.4014	3.8908	3.4014	2.1471	2.1531	2.1577	2.1577
C2	1.3946		1.3890	2.4081	2.7694	2.3929	2.5208	1.0859	2.1451	3.3922	3.8541	3.3792	3.0446	2.6891	3.3843
C3	2.4233	1.3890		1.3892	2.3990	2.7694	3.8019	2.1442	1.0847	2.1507	3.3846	3.8553	4.2893	4.0586	4.5504
C4	2.8064	2.4081	1.3892		1.3892	2.4081	4.3085	3.3888	2.1487	1.0843	2.1487	3.3888	4.7983	4.8247	4.8247
C5	2.4233	2.7694	2.3990	1.3892		1.3890	3.8019	3.8553	3.3846	2.1507	1.0847	2.1442	4.2893	4.5504	4.0586
C6	1.3946	2.3929	2.7694	2.4081	1.3890		2.5208	3.3792	3.8541	3.3922	2.1451	1.0859	3.0446	3.3843	2.6891
C7	1.5023	2.5208	3.8019	4.3085	3.8019	2.5208		2.7210	4.6651	5.3928	4.6651	2.7210	1.0944	1.0915	1.0915
H8	2.1471	1.0859	2.1442	3.3888	3.8553	3.3792	2.7210		2.4634	4.2847	4.9400	4.2793	3.1509	2.4835	3.7039
H9	3.4014	2.1451	1.0847	2.1487	3.3846	3.8541	4.6651	2.4634		2.4798	4.2847	4.9400	5.1101	4.7493	5.4878
H10	3.8908	3.3922	2.1507	1.0843	2.1507	3.3922	5.3928	4.2847	2.4798		2.4798	4.2847	5.8611	5.8898	5.8898
H11	3.4014	3.8541	3.3846	2.1487	1.0847	2.1451	4.6651	4.9400	4.2847	2.4798		2.4634	5.1101	5.4878	4.7493
H12	2.1471	3.3792	3.8553	3.3888	2.1442	1.0859	2.7210	4.2793	4.9400	4.2847	2.4634		3.1509	3.7039	2.4835
H13	2.1531	3.0446	4.2893	4.7983	4.2893	3.0446	1.0944	3.1509	5.1101	5.8611	5.1101	3.1509		1.7599	1.7599
H14	2.1577	2.6891	4.0586	4.8247	4.5504	3.3843	1.0915	2.4835	4.7493	5.8898	5.4878	3.7039	1.7599		1.7646
H15	2.1577	3.3843	4.5504	4.8247	4.0586	2.6891	1.0915	3.7039	5.4878	5.8898	4.7493	2.4835	1.7599	1.7646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.045	C1	C2	H8	119.379
C1	C6	C5	121.045	C1	C6	H12	119.379
C1	C7	H13	111.054	C1	C7	H14	111.600
C1	C7	H15	111.600	C2	C1	C6	118.161
C2	C1	C7	120.914	C2	C3	C4	120.170
C2	C3	H9	119.757	C3	C2	H8	119.576
C3	C4	C5	119.408	C3	C4	H10	120.296
C4	C3	H9	120.072	C4	C5	C6	120.170
C4	C5	H11	120.072	C5	C4	H10	120.296
C5	C6	H12	119.576	C6	C1	C7	120.914
C6	C5	H11	119.757	H13	C7	H14	107.250
H13	C7	H15	107.250	H14	C7	H15	107.865

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: mPW1PW91/6-311G*

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	0.038
2	C	-0.209
3	C	-0.204
4	C	-0.201
5	C	-0.204
6	C	-0.209
7	C	-0.707
8	H	0.195
9	H	0.199
10	H	0.199
11	H	0.199
12	H	0.195
13	H	0.243
14	H	0.232
15	H	0.232

	x	y	z	Total
	-0.037	0.342	0.000	0.344
CHELPG
AIM
ESP

	x	y	z
x	5.523	-0.099	0.000
y	-0.099	13.918	0.000
z	0.000	0.000	12.050

<r²>	199.914
(<r²>)^1/2	14.139

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)