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	hartrees
Energy at 0K	-269.740165
Energy at 298.15K	-269.748533
HF Energy	-269.740165
Nuclear repulsion energy	270.554919

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3385	3041	22.76
2	A'	3362	3021	14.65
3	A'	3346	3007	9.89
4	A'	3256	2926	33.14
5	A'	3201	2876	38.17
6	A'	1813	1629	7.59
7	A'	1672	1503	16.49
8	A'	1636	1470	4.41
9	A'	1567	1408	0.51
10	A'	1325	1190	0.46
11	A'	1302	1170	0.32
12	A'	1173	1054	6.63
13	A'	1132	1017	1.57
14	A'	1121	1008	0.06
15	A'	1090	979	0.04
16	A'	1017	914	0.74
17	A'	852	766	1.41
18	A'	824	740	60.38
19	A'	773	695	11.38
20	A'	563	506	0.89
21	A'	520	467	7.03
22	A'	229	206	2.09
23	A"	3372	3029	60.17
24	A"	3349	3009	5.69
25	A"	3279	2946	25.42
26	A"	1786	1605	1.13
27	A"	1645	1478	12.33
28	A"	1609	1445	1.34
29	A"	1480	1330	0.08
30	A"	1342	1205	0.00
31	A"	1234	1109	0.07
32	A"	1184	1064	3.38
33	A"	1097	986	0.00
34	A"	1085	975	0.00
35	A"	956	859	0.01
36	A"	682	613	0.06
37	A"	456	410	0.00
38	A"	367	330	0.28
39	A"	17	15	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.905	0.000
C2	0.007	0.192	1.193
C3	0.007	-1.194	1.196
C4	0.006	-1.893	0.000
C5	0.007	-1.194	-1.196
C6	0.007	0.192	-1.193
C7	-0.026	2.416	0.000
H8	0.010	0.724	2.129
H9	0.010	-1.726	2.131
H10	0.009	-2.968	0.000
H11	0.010	-1.726	-2.131
H12	0.010	0.724	-2.129
H13	-1.048	2.785	0.000
H14	0.467	2.820	0.877
H15	0.467	2.820	-0.877

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3902	2.4154	2.7977	2.4154	1.3902	1.5115	2.1371	3.3853	3.8731	3.3853	2.1371	2.1548	2.1570	2.1570
C2	1.3902		1.3854	2.4019	2.7618	2.3867	2.5245	1.0766	2.1342	3.3777	3.8376	3.3651	3.0434	2.6874	3.3777
C3	2.4154	1.3854		1.3852	2.3917	2.7618	3.8029	2.1324	1.0758	2.1398	3.3690	3.8384	4.2864	4.0530	4.5411
C4	2.7977	2.4019	1.3852		1.3852	2.4019	4.3090	3.3734	2.1375	1.0754	2.1375	3.3734	4.7953	4.8162	4.8162
C5	2.4154	2.7618	2.3917	1.3852		1.3854	3.8029	3.8384	3.3690	2.1398	1.0758	2.1324	4.2864	4.5411	4.0530
C6	1.3902	2.3867	2.7618	2.4019	1.3854		2.5245	3.3651	3.8376	3.3777	2.1342	1.0766	3.0434	3.3777	2.6874
C7	1.5115	2.5245	3.8029	4.3090	3.8029	2.5245		2.7204	4.6579	5.3844	4.6579	2.7204	1.0869	1.0844	1.0844
H8	2.1371	1.0766	2.1324	3.3734	3.8384	3.3651	2.7204		2.4491	4.2618	4.9141	4.2588	3.1472	2.4848	3.6939
H9	3.3853	2.1342	1.0758	2.1375	3.3690	3.8376	4.6579	2.4491		2.4668	4.2619	4.9141	5.0997	4.7378	5.4701
H10	3.8731	3.3777	2.1398	1.0754	2.1398	3.3777	5.3844	4.2618	2.4668		2.4668	4.2618	5.8496	5.8726	5.8726
H11	3.3853	3.8376	3.3690	2.1375	1.0758	2.1342	4.6579	4.9141	4.2619	2.4668		2.4491	5.0997	5.4701	4.7378
H12	2.1371	3.3651	3.8384	3.3734	2.1324	1.0766	2.7204	4.2588	4.9141	4.2618	2.4491		3.1472	3.6939	2.4848
H13	2.1548	3.0434	4.2864	4.7953	4.2864	3.0434	1.0869	3.1472	5.0997	5.8496	5.0997	3.1472		1.7514	1.7514
H14	2.1570	2.6874	4.0530	4.8162	4.5411	3.3777	1.0844	2.4848	4.7378	5.8726	5.4701	3.6939	1.7514		1.7540
H15	2.1570	3.3777	4.5411	4.8162	4.0530	2.6874	1.0844	3.6939	5.4701	5.8726	4.7378	2.4848	1.7514	1.7540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.965	C1	C2	H8	119.535
C1	C6	C5	120.965	C1	C6	H12	119.535
C1	C7	H13	110.991	C1	C7	H14	111.323
C1	C7	H15	111.323	C2	C1	C6	118.274
C2	C1	C7	120.858	C2	C3	C4	120.209
C2	C3	H9	119.733	C3	C2	H8	119.500
C3	C4	C5	119.378	C3	C4	H10	120.311
C4	C3	H9	120.058	C4	C5	C6	120.209
C4	C5	H11	120.058	C5	C4	H10	120.311
C5	C6	H12	119.500	C6	C1	C7	120.858
C6	C5	H11	119.733	H13	C7	H14	107.537
H13	C7	H15	107.537	H14	C7	H15	107.950

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: HF/6-31G*

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	0.043
2	C	-0.226
3	C	-0.192
4	C	-0.210
5	C	-0.192
6	C	-0.226
7	C	-0.507
8	H	0.194
9	H	0.198
10	H	0.198
11	H	0.198
12	H	0.194
13	H	0.180
14	H	0.173
15	H	0.173

	x	y	z	Total
	-0.028	0.269	0.000	0.271
CHELPG
AIM
ESP

	x	y	z
x	4.500	-0.079	0.001
y	-0.079	12.634	-0.001
z	0.001	-0.001	11.170

<r²>	199.402
(<r²>)^1/2	14.121

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)