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	hartrees
Energy at 0K	-43.894499
Energy at 298.15K	-43.902383
HF Energy	-43.058335
Nuclear repulsion energy	136.043432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3062	15.37
2	A'	3202	3040	11.66
3	A'	3180	3019	2.61
4	A'	3169	3008	23.86
5	A'	3079	2924	33.89
6	A'	1669	1585	5.21
7	A'	1526	1449	13.58
8	A'	1507	1431	7.83
9	A'	1444	1371	0.16
10	A'	1250	1187	0.09
11	A'	1202	1141	0.15
12	A'	1065	1012	8.79
13	A'	1050	997	5.11
14	A'	1006	955	0.34
15	A'	932	885	0.21
16	A'	907	861	1.95
17	A'	794	754	1.27
18	A'	755	716	123.92
19	A'	659	626	2.67
20	A'	510	484	0.81
21	A'	459	436	10.12
22	A'	210	200	2.98
23	A"	3211	3048	41.06
24	A"	3188	3027	3.68
25	A"	3184	3022	14.43
26	A"	1648	1565	0.06
27	A"	1521	1444	11.92
28	A"	1490	1414	1.27
29	A"	1463	1389	1.02
30	A"	1338	1270	0.01
31	A"	1176	1116	0.01
32	A"	1112	1056	8.18
33	A"	1013	962	0.15
34	A"	952	904	0.01
35	A"	865	821	0.01
36	A"	613	582	0.13
37	A"	408	388	0.01
38	A"	331	315	0.24
39	A"	38	36	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.929	0.000
C2	0.008	0.203	1.226
C3	0.008	-1.218	1.228
C4	0.008	-1.934	0.000
C5	0.008	-1.218	-1.228
C6	0.008	0.203	-1.226
C7	-0.031	2.455	0.000
H8	0.012	0.748	2.177
H9	0.013	-1.762	2.180
H10	0.010	-3.030	0.000
H11	0.013	-1.762	-2.180
H12	0.012	0.748	-2.177
H13	-1.074	2.823	0.000
H14	0.471	2.862	0.895
H15	0.471	2.862	-0.895

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4256	2.4740	2.8631	2.4740	1.4256	1.5257	2.1850	3.4636	3.9591	3.4636	2.1850	2.1785	2.1805	2.1805
C2	1.4256		1.4208	2.4633	2.8361	2.4528	2.5647	1.0964	2.1839	3.4572	3.9325	3.4473	3.0890	2.7196	3.4330
C3	2.4740	1.4208		1.4214	2.4563	2.8361	3.8730	2.1835	1.0964	2.1886	3.4515	3.9325	4.3603	4.1198	4.6226
C4	2.8631	2.4633	1.4214		1.4214	2.4633	4.3886	3.4545	2.1869	1.0960	2.1869	3.4545	4.8784	4.9003	4.9003
C5	2.4740	2.8361	2.4563	1.4214		1.4208	3.8730	3.9325	3.4515	2.1886	1.0964	2.1835	4.3603	4.6226	4.1198
C6	1.4256	2.4528	2.8361	2.4633	1.4208		2.5647	3.4473	3.9325	3.4572	2.1839	1.0964	3.0890	3.4330	2.7196
C7	1.5257	2.5647	3.8730	4.3886	3.8730	2.5647		2.7669	4.7472	5.4846	4.7472	2.7669	1.1061	1.1037	1.1037
H8	2.1850	1.0964	2.1835	3.4545	3.9325	3.4473	2.7669		2.5100	4.3604	5.0289	4.3550	3.1979	2.5149	3.7573
H9	3.4636	2.1839	1.0964	2.1869	3.4515	3.9325	4.7472	2.5100		2.5220	4.3604	5.0289	5.1921	4.8211	5.5718
H10	3.9591	3.4572	2.1886	1.0960	2.1886	3.4572	5.4846	4.3604	2.5220		2.5220	4.3604	5.9525	5.9769	5.9769
H11	3.4636	3.9325	3.4515	2.1869	1.0964	2.1839	4.7472	5.0289	4.3604	2.5220		2.5100	5.1921	5.5718	4.8211
H12	2.1850	3.4473	3.9325	3.4545	2.1835	1.0964	2.7669	4.3550	5.0289	4.3604	2.5100		3.1979	3.7573	2.5149
H13	2.1785	3.0890	4.3603	4.8784	4.3603	3.0890	1.1061	3.1979	5.1921	5.9525	5.1921	3.1979		1.7857	1.7857
H14	2.1805	2.7196	4.1198	4.9003	4.6226	3.4330	1.1037	2.5149	4.8211	5.9769	5.5718	3.7573	1.7857		1.7893
H15	2.1805	3.4330	4.6226	4.9003	4.1198	2.7196	1.1037	3.7573	5.5718	5.9769	4.8211	2.5149	1.7857	1.7893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.721	C1	C2	H8	119.514
C1	C6	C5	120.721	C1	C6	H12	119.514
C1	C7	H13	110.730	C1	C7	H14	111.022
C1	C7	H15	111.022	C2	C1	C6	118.698
C2	C1	C7	120.647	C2	C3	C4	120.155
C2	C3	H9	119.804	C3	C2	H8	119.765
C3	C4	C5	119.550	C3	C4	H10	120.225
C4	C3	H9	120.041	C4	C5	C6	120.155
C4	C5	H11	120.041	C5	C4	H10	120.225
C5	C6	H12	119.765	C6	C1	C7	120.647
C6	C5	H11	119.804	H13	C7	H14	107.815
H13	C7	H15	107.815	H14	C7	H15	108.305

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: MP2/CEP-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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All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: MP2/CEP-31G*

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)