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	hartrees
Energy at 0K	-270.691403
Energy at 298.15K	-270.699324
HF Energy	-269.759049
Nuclear repulsion energy	267.136350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3088	12.33
2	A'	3220	3067	4.62
3	A'	3204	3052	7.15
4	A'	3166	3016	13.30
5	A'	3077	2931	26.14
6	A'	1663	1584	4.17
7	A'	1527	1455	12.70
8	A'	1484	1414	5.83
9	A'	1406	1339	0.02
10	A'	1248	1189	0.40
11	A'	1195	1138	0.11
12	A'	1051	1001	2.70
13	A'	1049	999	6.45
14	A'	1010	962	0.23
15	A'	951	905	0.03
16	A'	895	852	0.20
17	A'	800	762	0.41
18	A'	731	696	57.86
19	A'	627	597	1.49
20	A'	520	495	0.70
21	A'	460	438	6.73
22	A'	207	197	2.09
23	A"	3229	3076	28.51
24	A"	3207	3054	5.27
25	A"	3186	3034	11.10
26	A"	1640	1562	0.03
27	A"	1497	1426	13.08
28	A"	1482	1411	0.23
29	A"	1453	1384	0.02
30	A"	1332	1269	0.10
31	A"	1171	1115	0.01
32	A"	1108	1055	5.31
33	A"	1000	953	0.04
34	A"	947	902	0.00
35	A"	851	811	0.01
36	A"	622	592	0.08
37	A"	402	383	0.00
38	A"	338	321	0.22
39	A"	40	38	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.921	0.000
C2	0.007	0.198	1.210
C3	0.007	-1.207	1.214
C4	0.006	-1.915	0.000
C5	0.007	-1.207	-1.214
C6	0.007	0.198	-1.210
C7	-0.030	2.433	0.000
H8	0.011	0.743	2.162
H9	0.011	-1.749	2.166
H10	0.009	-3.010	0.000
H11	0.011	-1.749	-2.166
H12	0.011	0.743	-2.162
H13	-1.070	2.802	0.000
H14	0.470	2.843	0.893
H15	0.470	2.843	-0.893

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4095	2.4495	2.8355	2.4495	1.4095	1.5126	2.1691	3.4376	3.9305	3.4376	2.1691	2.1681	2.1693	2.1693
C2	1.4095		1.4050	2.4350	2.8018	2.4203	2.5416	1.0965	2.1689	3.4286	3.8972	3.4157	3.0668	2.7038	3.4104
C3	2.4495	1.4050		1.4052	2.4277	2.8018	3.8370	2.1680	1.0954	2.1734	3.4228	3.8983	4.3250	4.0889	4.5883
C4	2.8355	2.4350	1.4052		1.4052	2.4350	4.3478	3.4259	2.1721	1.0950	2.1721	3.4259	4.8381	4.8630	4.8630
C5	2.4495	2.8018	2.4277	1.4052		1.4050	3.8370	3.8983	3.4228	2.1734	1.0954	2.1680	4.3250	4.5883	4.0889
C6	1.4095	2.4203	2.8018	2.4350	1.4050		2.5416	3.4157	3.8972	3.4286	2.1689	1.0965	3.0668	3.4104	2.7038
C7	1.5126	2.5416	3.8370	4.3478	3.8370	2.5416		2.7442	4.7094	5.4427	4.7094	2.7442	1.1043	1.1021	1.1021
H8	2.1691	1.0965	2.1680	3.4259	3.8983	3.4157	2.7442		2.4918	4.3308	4.9937	4.3235	3.1754	2.4963	3.7349
H9	3.4376	2.1689	1.0954	2.1721	3.4228	3.8972	4.7094	2.4918		2.5061	4.3316	4.9937	5.1546	4.7872	5.5362
H10	3.9305	3.4286	2.1734	1.0950	2.1734	3.4286	5.4427	4.3308	2.5061		2.5061	4.3308	5.9112	5.9383	5.9383
H11	3.4376	3.8972	3.4228	2.1721	1.0954	2.1689	4.7094	4.9937	4.3316	2.5061		2.4918	5.1546	5.5362	4.7872
H12	2.1691	3.4157	3.8983	3.4259	2.1680	1.0965	2.7442	4.3235	4.9937	4.3308	2.4918		3.1754	3.7349	2.4963
H13	2.1681	3.0668	4.3250	4.8381	4.3250	3.0668	1.1043	3.1754	5.1546	5.9112	5.1546	3.1754		1.7809	1.7809
H14	2.1693	2.7038	4.0889	4.8630	4.5883	3.4104	1.1021	2.4963	4.7872	5.9383	5.5362	3.7349	1.7809		1.7851
H15	2.1693	3.4104	4.5883	4.8630	4.0889	2.7038	1.1021	3.7349	5.5362	5.9383	4.7872	2.4963	1.7809	1.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.990	C1	C2	H8	119.368
C1	C6	C5	120.990	C1	C6	H12	119.368
C1	C7	H13	110.929	C1	C7	H14	111.160
C1	C7	H15	111.160	C2	C1	C6	118.321
C2	C1	C7	120.829	C2	C3	C4	120.100
C2	C3	H9	119.805	C3	C2	H8	119.641
C3	C4	C5	119.500	C3	C4	H10	120.250
C4	C3	H9	120.095	C4	C5	C6	120.100
C4	C5	H11	120.095	C5	C4	H10	120.250
C5	C6	H12	119.641	C6	C1	C7	120.829
C6	C5	H11	119.805	H13	C7	H14	107.634
H13	C7	H15	107.634	H14	C7	H15	108.166

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)