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	hartrees
Energy at 0K	-269.666061
Energy at 298.15K	-269.674501
Nuclear repulsion energy	269.191039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3417	3075	25.51
2	A'	3388	3049	19.59
3	A'	3371	3034	11.48
4	A'	3270	2943	40.92
5	A'	3197	2877	52.48
6	A'	1799	1619	10.89
7	A'	1658	1492	19.25
8	A'	1644	1480	10.40
9	A'	1576	1418	3.71
10	A'	1338	1204	0.07
11	A'	1317	1185	0.73
12	A'	1197	1078	10.13
13	A'	1152	1037	0.05
14	A'	1130	1017	3.81
15	A'	1093	983	0.45
16	A'	1045	940	0.55
17	A'	853	767	16.54
18	A'	843	759	86.88
19	A'	791	712	29.32
20	A'	569	512	0.94
21	A'	530	477	15.81
22	A'	231	208	3.98
23	A"	3399	3059	71.91
24	A"	3374	3036	6.09
25	A"	3291	2962	32.41
26	A"	1774	1596	1.36
27	A"	1646	1481	16.63
28	A"	1601	1441	2.58
29	A"	1491	1342	0.01
30	A"	1374	1236	0.01
31	A"	1278	1150	0.08
32	A"	1203	1082	7.92
33	A"	1134	1021	0.00
34	A"	1097	987	0.11
35	A"	982	884	0.01
36	A"	691	622	0.15
37	A"	461	415	0.01
38	A"	370	333	0.51
39	A"	14	12	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.912	0.000
C2	0.007	0.195	1.202
C3	0.007	-1.201	1.204
C4	0.006	-1.905	0.000
C5	0.007	-1.201	-1.204
C6	0.007	0.195	-1.202
C7	-0.026	2.427	0.000
H8	0.010	0.725	2.135
H9	0.010	-1.731	2.137
H10	0.008	-2.978	0.000
H11	0.010	-1.731	-2.137
H12	0.010	0.725	-2.135
H13	-1.048	2.794	0.000
H14	0.468	2.830	0.876
H15	0.468	2.830	-0.876

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3996	2.4322	2.8176	2.4322	1.3996	1.5149	2.1433	3.3992	3.8899	3.3992	2.1433	2.1557	2.1588	2.1588
C2	1.3996		1.3955	2.4197	2.7816	2.4035	2.5352	1.0736	2.1411	3.3925	3.8544	3.3788	3.0515	2.6949	3.3875
C3	2.4322	1.3955		1.3954	2.4089	2.7816	3.8225	2.1391	1.0728	2.1467	3.3832	3.8552	4.3036	4.0702	4.5594
C4	2.8176	2.4197	1.3954		1.3954	2.4197	4.3323	3.3881	2.1439	1.0724	2.1439	3.3881	4.8161	4.8377	4.8377
C5	2.4322	2.7816	2.4089	1.3954		1.3955	3.8225	3.8552	3.3832	2.1467	1.0728	2.1391	4.3036	4.5594	4.0702
C6	1.3996	2.4035	2.7816	2.4197	1.3955		2.5352	3.3788	3.8544	3.3925	2.1411	1.0736	3.0515	3.3875	2.6949
C7	1.5149	2.5352	3.8225	4.3323	3.8225	2.5352		2.7304	4.6752	5.4046	4.6752	2.7304	1.0859	1.0834	1.0834
H8	2.1433	1.0736	2.1391	3.3881	3.8552	3.3788	2.7304		2.4566	4.2744	4.9279	4.2702	3.1556	2.4946	3.7023
H9	3.3992	2.1411	1.0728	2.1439	3.3832	3.8544	4.6752	2.4566		2.4738	4.2737	4.9279	5.1150	4.7543	5.4857
H10	3.8899	3.3925	2.1467	1.0724	2.1467	3.3925	5.4046	4.2744	2.4738		2.4738	4.2744	5.8675	5.8913	5.8913
H11	3.3992	3.8544	3.3832	2.1439	1.0728	2.1411	4.6752	4.9279	4.2737	2.4738		2.4566	5.1150	5.4857	4.7543
H12	2.1433	3.3788	3.8552	3.3881	2.1391	1.0736	2.7304	4.2702	4.9279	4.2744	2.4566		3.1556	3.7023	2.4946
H13	2.1557	3.0515	4.3036	4.8161	4.3036	3.0515	1.0859	3.1556	5.1150	5.8675	5.1150	3.1556		1.7508	1.7508
H14	2.1588	2.6949	4.0702	4.8377	4.5594	3.3875	1.0834	2.4946	4.7543	5.8913	5.4857	3.7023	1.7508		1.7525
H15	2.1588	3.3875	4.5594	4.8377	4.0702	2.6949	1.0834	3.7023	5.4857	5.8913	4.7543	2.4946	1.7508	1.7525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.949	C1	C2	H8	119.548
C1	C6	C5	120.949	C1	C6	H12	119.548
C1	C7	H13	110.886	C1	C7	H14	111.289
C1	C7	H15	111.289	C2	C1	C6	118.324
C2	C1	C7	120.834	C2	C3	C4	120.216
C2	C3	H9	119.750	C3	C2	H8	119.503
C3	C4	C5	119.347	C3	C4	H10	120.326
C4	C3	H9	120.035	C4	C5	C6	120.216
C4	C5	H11	120.035	C5	C4	H10	120.326
C5	C6	H12	119.503	C6	C1	C7	120.834
C6	C5	H11	119.750	H13	C7	H14	107.624
H13	C7	H15	107.624	H14	C7	H15	107.959

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: HF/LANL2DZ

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	0.337
2	C	-0.337
3	C	-0.199
4	C	-0.233
5	C	-0.199
6	C	-0.337
7	C	-0.637
8	H	0.209
9	H	0.207
10	H	0.213
11	H	0.207
12	H	0.209
13	H	0.194
14	H	0.183
15	H	0.183

	x	y	z	Total
	-0.044	0.402	0.000	0.404
CHELPG
AIM
ESP

	x	y	z
x	5.019	-0.068	0.000
y	-0.068	12.526	0.000
z	0.000	0.000	11.224

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)