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	hartrees
Energy at 0K	-270.668008
Energy at 298.15K	-270.675926
HF Energy	-269.738673
Nuclear repulsion energy	268.772112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3055	16.41
2	A'	3206	3035	6.62
3	A'	3192	3021	8.47
4	A'	3142	2974	18.82
5	A'	3072	2908	23.93
6	A'	1714	1622	4.55
7	A'	1576	1491	13.96
8	A'	1540	1458	6.07
9	A'	1470	1392	0.41
10	A'	1269	1201	0.12
11	A'	1238	1171	0.12
12	A'	1086	1028	6.52
13	A'	1078	1020	1.82
14	A'	1033	977	0.13
15	A'	909	860	0.01
16	A'	878	831	0.26
17	A'	815	771	0.32
18	A'	733	694	67.57
19	A'	570	540	0.20
20	A'	534	505	0.63
21	A'	462	437	5.70
22	A'	210	199	1.95
23	A"	3215	3043	38.07
24	A"	3193	3023	6.07
25	A"	3160	2991	14.57
26	A"	1688	1598	0.25
27	A"	1553	1470	12.28
28	A"	1516	1435	1.27
29	A"	1380	1306	0.04
30	A"	1328	1257	0.07
31	A"	1208	1143	0.03
32	A"	1141	1080	4.45
33	A"	1028	973	0.00
34	A"	916	867	0.00
35	A"	848	803	0.03
36	A"	642	608	0.06
37	A"	406	384	0.00
38	A"	347	329	0.24
39	A"	54	51	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.912	0.000
C2	0.007	0.195	1.202
C3	0.007	-1.200	1.205
C4	0.005	-1.903	0.000
C5	0.007	-1.200	-1.205
C6	0.007	0.195	-1.202
C7	-0.028	2.423	0.000
H8	0.012	0.736	2.148
H9	0.010	-1.739	2.151
H10	0.008	-2.992	0.000
H11	0.010	-1.739	-2.151
H12	0.012	0.736	-2.148
H13	-1.062	2.795	0.000
H14	0.470	2.832	0.887
H15	0.470	2.832	-0.887

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3996	2.4319	2.8153	2.4319	1.3996	1.5115	2.1554	3.4143	3.9039	3.4143	2.1554	2.1654	2.1643	2.1643
C2	1.3996		1.3950	2.4178	2.7818	2.4035	2.5321	1.0901	2.1545	3.4056	3.8707	3.3933	3.0574	2.6955	3.3954
C3	2.4319	1.3950		1.3950	2.4099	2.7818	3.8187	2.1534	1.0889	2.1591	3.3990	3.8718	4.3077	4.0706	4.5655
C4	2.8153	2.4178	1.3950		1.3950	2.4178	4.3265	3.4027	2.1573	1.0886	2.1573	3.4027	4.8180	4.8393	4.8393
C5	2.4319	2.7818	2.4099	1.3950		1.3950	3.8187	3.8718	3.3990	2.1591	1.0889	2.1534	4.3077	4.5655	4.0706
C6	1.3996	2.4035	2.7818	2.4178	1.3950		2.5321	3.3933	3.8707	3.4056	2.1545	1.0901	3.0574	3.3954	2.6955
C7	1.5115	2.5321	3.8187	4.3265	3.8187	2.5321		2.7321	4.6856	5.4151	4.6856	2.7321	1.0982	1.0961	1.0961
H8	2.1554	1.0901	2.1534	3.4027	3.8718	3.3933	2.7321		2.4750	4.3021	4.9607	4.2964	3.1636	2.4887	3.7166
H9	3.4143	2.1545	1.0889	2.1573	3.3990	3.8707	4.6856	2.4750		2.4891	4.3021	4.9607	5.1320	4.7646	5.5074
H10	3.9039	3.4056	2.1591	1.0886	2.1591	3.4056	5.4151	4.3021	2.4891		2.4891	4.3021	5.8849	5.9084	5.9084
H11	3.4143	3.8707	3.3990	2.1573	1.0889	2.1545	4.6856	4.9607	4.3021	2.4891		2.4750	5.1320	5.5074	4.7646
H12	2.1554	3.3933	3.8718	3.4027	2.1534	1.0901	2.7321	4.2964	4.9607	4.3021	2.4750		3.1636	3.7166	2.4887
H13	2.1654	3.0574	4.3077	4.8180	4.3077	3.0574	1.0982	3.1636	5.1320	5.8849	5.1320	3.1636		1.7704	1.7704
H14	2.1643	2.6955	4.0706	4.8393	4.5655	3.3954	1.0961	2.4887	4.7646	5.9084	5.5074	3.7166	1.7704		1.7735
H15	2.1643	3.3954	4.5655	4.8393	4.0706	2.6955	1.0961	3.7166	5.5074	5.9084	4.7646	2.4887	1.7704	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.966	C1	C2	H8	119.418
C1	C6	C5	120.966	C1	C6	H12	119.418
C1	C7	H13	111.158	C1	C7	H14	111.192
C1	C7	H15	111.192	C2	C1	C6	118.331
C2	C1	C7	120.824	C2	C3	C4	120.128
C2	C3	H9	119.805	C3	C2	H8	119.615
C3	C4	C5	119.481	C3	C4	H10	120.259
C4	C3	H9	120.066	C4	C5	C6	120.128
C4	C5	H11	120.066	C5	C4	H10	120.259
C5	C6	H12	119.615	C6	C1	C7	120.824
C6	C5	H11	119.805	H13	C7	H14	107.567
H13	C7	H15	107.567	H14	C7	H15	107.991

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: CCD/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: CCD/6-31G*

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)