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	hartrees
Energy at 0K	-270.698951
Energy at 298.15K	-270.706894
HF Energy	-269.739174
Nuclear repulsion energy	269.169245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3256	3055	15.55
2	A'	3234	3034	5.81
3	A'	3220	3021	8.31
4	A'	3168	2972	17.64
5	A'	3099	2908	22.60
6	A'	1720	1614	5.28
7	A'	1584	1486	15.37
8	A'	1548	1453	6.40
9	A'	1477	1386	0.51
10	A'	1274	1195	0.14
11	A'	1244	1167	0.15
12	A'	1090	1023	7.20
13	A'	1083	1016	2.02
14	A'	1035	971	0.13
15	A'	914	858	0.02
16	A'	884	829	0.23
17	A'	819	768	0.37
18	A'	739	694	69.47
19	A'	570	535	0.15
20	A'	536	503	0.63
21	A'	465	436	5.84
22	A'	212	199	2.00
23	A"	3243	3043	35.40
24	A"	3221	3022	5.68
25	A"	3186	2989	14.05
26	A"	1694	1590	0.35
27	A"	1561	1465	13.17
28	A"	1523	1429	1.30
29	A"	1387	1301	0.04
30	A"	1325	1244	0.06
31	A"	1212	1137	0.03
32	A"	1146	1075	4.83
33	A"	1031	968	0.00
34	A"	921	865	0.00
35	A"	856	803	0.03
36	A"	646	606	0.07
37	A"	409	384	0.00
38	A"	349	327	0.25
39	A"	52	49	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.911	0.000
C2	0.007	0.196	1.202
C3	0.007	-1.199	1.205
C4	0.007	-1.901	0.000
C5	0.007	-1.199	-1.205
C6	0.007	0.196	-1.202
C7	-0.029	2.420	0.000
H8	0.010	0.736	2.147
H9	0.010	-1.736	2.150
H10	0.009	-2.988	0.000
H11	0.010	-1.736	-2.150
H12	0.010	0.736	-2.147
H13	-1.061	2.789	0.000
H14	0.469	2.825	0.886
H15	0.469	2.825	-0.886

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3987	2.4296	2.8129	2.4296	1.3987	1.5092	2.1540	3.4103	3.8996	3.4103	2.1540	2.1605	2.1588	2.1588
C2	1.3987		1.3945	2.4174	2.7814	2.4038	2.5285	1.0883	2.1520	3.4034	3.8685	3.3920	3.0512	2.6881	3.3890
C3	2.4296	1.3945		1.3948	2.4094	2.7814	3.8142	2.1516	1.0871	2.1574	3.3971	3.8697	4.3005	4.0626	4.5578
C4	2.8129	2.4174	1.3948		1.3948	2.4174	4.3218	3.4006	2.1560	1.0867	2.1560	3.4006	4.8108	4.8310	4.8310
C5	2.4296	2.7814	2.4094	1.3948		1.3945	3.8142	3.8697	3.3971	2.1574	1.0871	2.1516	4.3005	4.5578	4.0626
C6	1.3987	2.4038	2.7814	2.4174	1.3945		2.5285	3.3920	3.8685	3.4034	2.1520	1.0883	3.0512	3.3890	2.6881
C7	1.5092	2.5285	3.8142	4.3218	3.8142	2.5285		2.7290	4.6795	5.4085	4.6795	2.7290	1.0961	1.0940	1.0940
H8	2.1540	1.0883	2.1516	3.4006	3.8697	3.3920	2.7290		2.4719	4.2985	4.9568	4.2937	3.1580	2.4831	3.7112
H9	3.4103	2.1520	1.0871	2.1560	3.3971	3.8685	4.6795	2.4719		2.4877	4.2993	4.9568	5.1233	4.7552	5.4981
H10	3.8996	3.4034	2.1574	1.0867	2.1574	3.4034	5.4085	4.2985	2.4877		2.4877	4.2985	5.8759	5.8983	5.8983
H11	3.4103	3.8685	3.3971	2.1560	1.0871	2.1520	4.6795	4.9568	4.2993	2.4877		2.4719	5.1233	5.4981	4.7552
H12	2.1540	3.3920	3.8697	3.4006	2.1516	1.0883	2.7290	4.2937	4.9568	4.2985	2.4719		3.1580	3.7112	2.4831
H13	2.1605	3.0512	4.3005	4.8108	4.3005	3.0512	1.0961	3.1580	5.1233	5.8759	5.1233	3.1580		1.7684	1.7684
H14	2.1588	2.6881	4.0626	4.8310	4.5578	3.3890	1.0940	2.4831	4.7552	5.8983	5.4981	3.7112	1.7684		1.7718
H15	2.1588	3.3890	4.5578	4.8310	4.0626	2.6881	1.0940	3.7112	5.4981	5.8983	4.7552	2.4831	1.7684	1.7718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.879	C1	C2	H8	119.496
C1	C6	C5	120.879	C1	C6	H12	119.496
C1	C7	H13	111.053	C1	C7	H14	111.043
C1	C7	H15	111.043	C2	C1	C6	118.473
C2	C1	C7	120.753	C2	C3	C4	120.148
C2	C3	H9	119.751	C3	C2	H8	119.625
C3	C4	C5	119.473	C3	C4	H10	120.263
C4	C3	H9	120.101	C4	C5	C6	120.148
C4	C5	H11	120.101	C5	C4	H10	120.263
C5	C6	H12	119.625	C6	C1	C7	120.753
C6	C5	H11	119.751	H13	C7	H14	107.702
H13	C7	H15	107.702	H14	C7	H15	108.148

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: MP3=FULL/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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All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)