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	hartrees
Energy at 0K	-271.513868
Energy at 298.15K	-271.521839
Nuclear repulsion energy	269.478352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3080	19.66
2	A'	3177	3059	10.40
3	A'	3163	3045	10.26
4	A'	3096	2980	22.52
5	A'	3035	2922	30.96
6	A'	1668	1606	7.53
7	A'	1539	1482	16.32
8	A'	1503	1447	8.23
9	A'	1422	1369	1.60
10	A'	1240	1194	0.56
11	A'	1207	1162	0.35
12	A'	1064	1024	9.74
13	A'	1058	1018	3.35
14	A'	1019	981	0.06
15	A'	988	951	0.04
16	A'	903	869	0.45
17	A'	804	774	0.76
18	A'	740	713	47.11
19	A'	711	685	34.06
20	A'	528	508	0.70
21	A'	474	456	10.48
22	A'	208	201	2.72
23	A"	3186	3067	49.63
24	A"	3164	3046	6.99
25	A"	3121	3004	18.48
26	A"	1645	1584	0.34
27	A"	1515	1458	15.84
28	A"	1478	1422	0.01
29	A"	1365	1314	0.00
30	A"	1348	1298	0.03
31	A"	1184	1140	0.05
32	A"	1116	1074	6.60
33	A"	1004	966	0.03
34	A"	961	925	0.00
35	A"	850	818	0.02
36	A"	635	611	0.11
37	A"	412	397	0.01
38	A"	342	329	0.35
39	A"	23	22	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.912	0.000
C2	0.008	0.194	1.198
C3	0.008	-1.197	1.201
C4	0.007	-1.899	0.000
C5	0.008	-1.197	-1.201
C6	0.008	0.194	-1.198
C7	-0.029	2.416	0.000
H8	0.011	0.732	2.143
H9	0.012	-1.734	2.145
H10	0.010	-2.985	0.000
H11	0.012	-1.734	-2.145
H12	0.011	0.732	-2.143
H13	-1.060	2.787	0.000
H14	0.464	2.830	0.883
H15	0.464	2.830	-0.883

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3968	2.4270	2.8107	2.4270	1.3968	1.5046	2.1504	3.4065	3.8967	3.4065	2.1504	2.1567	2.1613	2.1613
C2	1.3968		1.3909	2.4114	2.7732	2.3962	2.5248	1.0874	2.1482	3.3970	3.8595	3.3841	3.0497	2.6940	3.3898
C3	2.4270	1.3909		1.3911	2.4022	2.7732	3.8077	2.1469	1.0864	2.1538	3.3893	3.8606	4.2962	4.0654	4.5576
C4	2.8107	2.4114	1.3911		1.3911	2.4114	4.3151	3.3933	2.1517	1.0860	2.1517	3.3933	4.8060	4.8325	4.8325
C5	2.4270	2.7732	2.4022	1.3911		1.3909	3.8077	3.8606	3.3893	2.1538	1.0864	2.1469	4.2962	4.5576	4.0654
C6	1.3968	2.3962	2.7732	2.4114	1.3909		2.5248	3.3841	3.8595	3.3970	2.1482	1.0874	3.0497	3.3898	2.6940
C7	1.5046	2.5248	3.8077	4.3151	3.8077	2.5248		2.7256	4.6721	5.4010	4.6721	2.7256	1.0960	1.0930	1.0930
H8	2.1504	1.0874	2.1469	3.3933	3.8606	3.3841	2.7256		2.4664	4.2905	4.9470	4.2857	3.1564	2.4885	3.7100
H9	3.4065	2.1482	1.0864	2.1517	3.3893	3.8595	4.6721	2.4664		2.4833	4.2908	4.9470	5.1181	4.7571	5.4964
H10	3.8967	3.3970	2.1538	1.0860	2.1538	3.3970	5.4010	4.2905	2.4833		2.4833	4.2905	5.8704	5.8992	5.8992
H11	3.4065	3.8595	3.3893	2.1517	1.0864	2.1482	4.6721	4.9470	4.2908	2.4833		2.4664	5.1181	5.4964	4.7571
H12	2.1504	3.3841	3.8606	3.3933	2.1469	1.0874	2.7256	4.2857	4.9470	4.2905	2.4664		3.1564	3.7100	2.4885
H13	2.1567	3.0497	4.2962	4.8060	4.2962	3.0497	1.0960	3.1564	5.1181	5.8704	5.1181	3.1564		1.7621	1.7621
H14	2.1613	2.6940	4.0654	4.8325	4.5576	3.3898	1.0930	2.4885	4.7571	5.8992	5.4964	3.7100	1.7621		1.7667
H15	2.1613	3.3898	4.5576	4.8325	4.0654	2.6940	1.0930	3.7100	5.4964	5.8992	4.7571	2.4885	1.7621	1.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.058	C1	C2	H8	119.390
C1	C6	C5	121.058	C1	C6	H12	119.390
C1	C7	H13	111.082	C1	C7	H14	111.634
C1	C7	H15	111.634	C2	C1	C6	118.133
C2	C1	C7	120.928	C2	C3	C4	120.174
C2	C3	H9	119.755	C3	C2	H8	119.552
C3	C4	C5	119.403	C3	C4	H10	120.298
C4	C3	H9	120.071	C4	C5	C6	120.174
C4	C5	H11	120.071	C5	C4	H10	120.298
C5	C6	H12	119.552	C6	C1	C7	120.928
C6	C5	H11	119.755	H13	C7	H14	107.213
H13	C7	H15	107.213	H14	C7	H15	107.836

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: B3PW91/6-311G*

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	0.045
2	C	-0.210
3	C	-0.204
4	C	-0.201
5	C	-0.204
6	C	-0.210
7	C	-0.706
8	H	0.195
9	H	0.199
10	H	0.199
11	H	0.199
12	H	0.195
13	H	0.241
14	H	0.231
15	H	0.231

	x	y	z	Total
	-0.037	0.345	0.000	0.347
CHELPG
AIM
ESP

	x	y	z
x	5.534	-0.100	0.000
y	-0.100	14.028	0.000
z	0.000	0.000	12.124

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)