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	hartrees
Energy at 0K	-271.377411
Energy at 298.15K	-271.385928
HF Energy	-271.585964
Nuclear repulsion energy	269.183919

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3085	15.62
2	A'	3175	3064	7.67
3	A'	3161	3050	8.92
4	A'	3086	2978	18.84
5	A'	3028	2922	27.51
6	A'	1647	1589	6.48
7	A'	1530	1476	13.85
8	A'	1488	1436	4.48
9	A'	1412	1362	0.01
10	A'	1231	1188	1.32
11	A'	1205	1162	0.27
12	A'	1063	1026	8.35
13	A'	1053	1016	1.74
14	A'	1015	979	0.05
15	A'	986	952	0.08
16	A'	910	878	0.33
17	A'	798	770	0.77
18	A'	753	727	35.10
19	A'	716	691	11.06
20	A'	526	508	0.58
21	A'	479	462	4.62
22	A'	212	204	1.45
23	A"	3183	3072	39.44
24	A"	3162	3052	5.30
25	A"	3113	3004	14.91
26	A"	1626	1569	0.36
27	A"	1502	1450	11.75
28	A"	1468	1416	0.07
29	A"	1349	1301	0.02
30	A"	1333	1287	0.14
31	A"	1181	1140	0.06
32	A"	1112	1073	3.91
33	A"	1000	965	0.00
34	A"	953	919	0.00
35	A"	867	836	0.01
36	A"	633	610	0.07
37	A"	415	400	0.00
38	A"	340	328	0.21
39	A"	30	29	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.911	0.000
C2	0.007	0.194	1.200
C3	0.007	-1.199	1.203
C4	0.006	-1.901	0.000
C5	0.007	-1.199	-1.203
C6	0.007	0.194	-1.200
C7	-0.027	2.421	0.000
H8	0.012	0.734	2.143
H9	0.012	-1.735	2.146
H10	0.010	-2.986	0.000
H11	0.012	-1.735	-2.146
H12	0.012	0.734	-2.143
H13	-1.057	2.797	0.000
H14	0.468	2.831	0.886
H15	0.468	2.831	-0.886

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3979	2.4285	2.8122	2.4285	1.3979	1.5100	2.1500	3.4072	3.8971	3.4072	2.1500	2.1638	2.1643	2.1643
C2	1.3979		1.3925	2.4141	2.7769	2.3996	2.5299	1.0864	2.1486	3.3986	3.8622	3.3857	3.0575	2.6951	3.3932
C3	2.4285	1.3925		1.3928	2.4054	2.7769	3.8142	2.1487	1.0854	2.1543	3.3916	3.8632	4.3062	4.0679	4.5616
C4	2.8122	2.4141	1.3928		1.3928	2.4141	4.3220	3.3959	2.1526	1.0849	2.1526	3.3959	4.8168	4.8359	4.8359
C5	2.4285	2.7769	2.4054	1.3928		1.3925	3.8142	3.8632	3.3916	2.1543	1.0854	2.1487	4.3062	4.5616	4.0679
C6	1.3979	2.3996	2.7769	2.4141	1.3925		2.5299	3.3857	3.8622	3.3986	2.1486	1.0864	3.0575	3.3932	2.6951
C7	1.5100	2.5299	3.8142	4.3220	3.8142	2.5299		2.7275	4.6776	5.4069	4.6776	2.7275	1.0970	1.0939	1.0939
H8	2.1500	1.0864	2.1487	3.3959	3.8632	3.3857	2.7275		2.4687	4.2925	4.9486	4.2852	3.1608	2.4871	3.7116
H9	3.4072	2.1486	1.0854	2.1526	3.3916	3.8622	4.6776	2.4687		2.4841	4.2925	4.9486	5.1272	4.7584	5.4996
H10	3.8971	3.3986	2.1543	1.0849	2.1543	3.3986	5.4069	4.2925	2.4841		2.4841	4.2925	5.8804	5.9014	5.9014
H11	3.4072	3.8622	3.3916	2.1526	1.0854	2.1486	4.6776	4.9486	4.2925	2.4841		2.4687	5.1272	5.4996	4.7584
H12	2.1500	3.3857	3.8632	3.3959	2.1487	1.0864	2.7275	4.2852	4.9486	4.2925	2.4687		3.1608	3.7116	2.4871
H13	2.1638	3.0575	4.3062	4.8168	4.3062	3.0575	1.0970	3.1608	5.1272	5.8804	5.1272	3.1608		1.7638	1.7638
H14	2.1643	2.6951	4.0679	4.8359	4.5616	3.3932	1.0939	2.4871	4.7584	5.9014	5.4996	3.7116	1.7638		1.7713
H15	2.1643	3.3932	4.5616	4.8359	4.0679	2.6951	1.0939	3.7116	5.4996	5.9014	4.7584	2.4871	1.7638	1.7713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.967	C1	C2	H8	119.397
C1	C6	C5	120.967	C1	C6	H12	119.397
C1	C7	H13	111.119	C1	C7	H14	111.372
C1	C7	H15	111.372	C2	C1	C6	118.298
C2	C1	C7	120.847	C2	C3	C4	120.172
C2	C3	H9	119.729	C3	C2	H8	119.636
C3	C4	C5	119.424	C3	C4	H10	120.288
C4	C3	H9	120.098	C4	C5	C6	120.172
C4	C5	H11	120.098	C5	C4	H10	120.288
C5	C6	H12	119.636	C6	C1	C7	120.847
C6	C5	H11	119.729	H13	C7	H14	107.329
H13	C7	H15	107.329	H14	C7	H15	108.124

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: G4

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	0.328
2	C	-0.184
3	C	-0.089
4	C	-0.121
5	C	-0.089
6	C	-0.184
7	C	-0.494
8	H	0.086
9	H	0.092
10	H	0.093
11	H	0.092
12	H	0.086
13	H	0.133
14	H	0.125
15	H	0.125

	x	y	z	Total
	-0.037	0.323	0.000	0.325
CHELPG
AIM
ESP

<r²>	200.723
(<r²>)^1/2	14.168

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: G4

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)