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	hartrees
Energy at 0K	-268.852311
Energy at 298.15K	-268.860299
HF Energy	-268.236042
Nuclear repulsion energy	267.013256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3070	12.72
2	A'	3191	3046	4.14
3	A'	3174	3030	7.27
4	A'	3143	3000	16.61
5	A'	3077	2937	17.83
6	A'	1611	1537	3.25
7	A'	1588	1516	5.94
8	A'	1543	1472	11.10
9	A'	1487	1420	3.67
10	A'	1252	1195	0.20
11	A'	1226	1171	0.22
12	A'	1119	1068	7.51
13	A'	1060	1012	1.51
14	A'	1024	978	0.39
15	A'	924	882	0.00
16	A'	875	835	0.14
17	A'	795	759	0.39
18	A'	724	691	81.21
19	A'	666	636	0.89
20	A'	538	513	0.62
21	A'	465	444	8.69
22	A'	207	197	2.77
23	A"	3201	3056	27.69
24	A"	3175	3030	6.70
25	A"	3153	3009	10.77
26	A"	1609	1536	3.29
27	A"	1580	1508	6.70
28	A"	1498	1430	4.90
29	A"	1401	1337	0.39
30	A"	1322	1261	0.00
31	A"	1240	1184	0.08
32	A"	1133	1081	4.17
33	A"	1030	984	0.01
34	A"	920	878	0.00
35	A"	841	802	0.03
36	A"	659	629	0.09
37	A"	413	394	0.00
38	A"	348	332	0.36
39	A"	36	34	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.917	0.000
C2	0.006	0.197	1.212
C3	0.006	-1.209	1.215
C4	0.005	-1.916	0.000
C5	0.006	-1.209	-1.215
C6	0.006	0.197	-1.212
C7	-0.028	2.444	0.000
H8	0.011	0.740	2.156
H9	0.009	-1.748	2.159
H10	0.008	-3.003	0.000
H11	0.009	-1.748	-2.159
H12	0.011	0.740	-2.156
H13	-1.061	2.811	0.000
H14	0.477	2.841	0.888
H15	0.477	2.841	-0.888

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4097	2.4485	2.8332	2.4485	1.4097	1.5281	2.1635	3.4299	3.9200	3.4299	2.1635	2.1750	2.1702	2.1702
C2	1.4097		1.4059	2.4365	2.8053	2.4243	2.5537	1.0889	2.1636	3.4222	3.8924	3.4119	3.0725	2.7046	3.4089
C3	2.4485	1.4059		1.4064	2.4308	2.8053	3.8503	2.1637	1.0872	2.1673	3.4175	3.8942	4.3329	4.0898	4.5873
C4	2.8332	2.4365	1.4064		1.4064	2.4365	4.3610	3.4212	2.1659	1.0869	2.1659	3.4212	4.8460	4.8621	4.8621
C5	2.4485	2.8053	2.4308	1.4064		1.4059	3.8503	3.8942	3.4175	2.1673	1.0872	2.1637	4.3329	4.5873	4.0898
C6	1.4097	2.4243	2.8053	2.4365	1.4059		2.5537	3.4119	3.8924	3.4222	2.1636	1.0889	3.0725	3.4089	2.7046
C7	1.5281	2.5537	3.8503	4.3610	3.8503	2.5537		2.7491	4.7162	5.4479	4.7162	2.7491	1.0966	1.0958	1.0958
H8	2.1635	1.0889	2.1637	3.4212	3.8942	3.4119	2.7491		2.4878	4.3196	4.9813	4.3126	3.1765	2.4978	3.7282
H9	3.4299	2.1636	1.0872	2.1659	3.4175	3.8924	4.7162	2.4878		2.4976	4.3186	4.9813	5.1569	4.7844	5.5283
H10	3.9200	3.4222	2.1673	1.0869	2.1673	3.4222	5.4479	4.3196	2.4976		2.4976	4.3196	5.9115	5.9295	5.9295
H11	3.4299	3.8924	3.4175	2.1659	1.0872	2.1636	4.7162	4.9813	4.3186	2.4976		2.4878	5.1569	5.5283	4.7844
H12	2.1635	3.4119	3.8942	3.4212	2.1637	1.0889	2.7491	4.3126	4.9813	4.3196	2.4878		3.1765	3.7282	2.4978
H13	2.1750	3.0725	4.3329	4.8460	4.3329	3.0725	1.0966	3.1765	5.1569	5.9115	5.1569	3.1765		1.7769	1.7769
H14	2.1702	2.7046	4.0898	4.8621	4.5873	3.4089	1.0958	2.4978	4.7844	5.9295	5.5283	3.7282	1.7769		1.7763
H15	2.1702	3.4089	4.5873	4.8621	4.0898	2.7046	1.0958	3.7282	5.5283	5.9295	4.7844	2.4978	1.7769	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.828	C1	C2	H8	119.418
C1	C6	C5	120.828	C1	C6	H12	119.418
C1	C7	H13	110.854	C1	C7	H14	110.520
C1	C7	H15	110.520	C2	C1	C6	118.606
C2	C1	C7	120.686	C2	C3	C4	120.078
C2	C3	H9	119.875	C3	C2	H8	119.752
C3	C4	C5	119.582	C3	C4	H10	120.209
C4	C3	H9	120.047	C4	C5	C6	120.078
C4	C5	H11	120.047	C5	C4	H10	120.209
C5	C6	H12	119.752	C6	C1	C7	120.686
C6	C5	H11	119.875	H13	C7	H14	108.286
H13	C7	H15	108.286	H14	C7	H15	108.287

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)