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	hartrees
Energy at 0K	-270.306199
Energy at 298.15K	-270.314047
HF Energy	-269.639939
Nuclear repulsion energy	266.033238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3045	21.15
2	A'	3147	3019	10.56
3	A'	3131	3004	10.57
4	A'	3077	2952	26.56
5	A'	3013	2891	29.44
6	A'	1662	1594	3.20
7	A'	1549	1486	10.43
8	A'	1541	1478	6.35
9	A'	1477	1417	2.44
10	A'	1250	1199	0.15
11	A'	1236	1186	0.04
12	A'	1099	1055	4.97
13	A'	1061	1018	1.98
14	A'	1031	989	0.02
15	A'	874	839	0.03
16	A'	845	811	0.05
17	A'	803	771	0.27
18	A'	709	680	76.31
19	A'	552	529	0.05
20	A'	534	512	0.48
21	A'	454	435	6.34
22	A'	205	196	2.09
23	A"	3157	3030	51.43
24	A"	3131	3004	8.23
25	A"	3093	2967	19.14
26	A"	1637	1571	0.07
27	A"	1556	1493	8.96
28	A"	1500	1439	3.13
29	A"	1385	1329	0.13
30	A"	1288	1236	0.02
31	A"	1210	1161	0.04
32	A"	1131	1085	4.22
33	A"	1024	983	0.00
34	A"	877	842	0.00
35	A"	822	789	0.03
36	A"	646	620	0.06
37	A"	398	382	0.00
38	A"	349	335	0.26
39	A"	50	48	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.922	0.000
C2	0.006	0.198	1.216
C3	0.006	-1.213	1.219
C4	0.005	-1.923	0.000
C5	0.006	-1.213	-1.219
C6	0.006	0.198	-1.216
C7	-0.026	2.449	0.000
H8	0.011	0.742	2.167
H9	0.009	-1.755	2.169
H10	0.007	-3.017	0.000
H11	0.009	-1.755	-2.169
H12	0.011	0.742	-2.167
H13	-1.062	2.831	0.000
H14	0.481	2.853	0.892
H15	0.481	2.853	-0.892

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4151	2.4586	2.8452	2.4586	1.4151	1.5276	2.1742	3.4459	3.9388	3.4459	2.1742	2.1876	2.1794	2.1794
C2	1.4151		1.4110	2.4450	2.8145	2.4317	2.5588	1.0955	2.1736	3.4371	3.9084	3.4261	3.0903	2.7167	3.4231
C3	2.4586	1.4110		1.4112	2.4389	2.8145	3.8600	2.1724	1.0939	2.1774	3.4320	3.9100	4.3565	4.1069	4.6061
C4	2.8452	2.4450	1.4112		1.4112	2.4450	4.3726	3.4349	2.1760	1.0936	2.1760	3.4349	4.8722	4.8822	4.8822
C5	2.4586	2.8145	2.4389	1.4112		1.4110	3.8600	3.9100	3.4320	2.1774	1.0939	2.1724	4.3565	4.6061	4.1069
C6	1.4151	2.4317	2.8145	2.4450	1.4110		2.5588	3.4261	3.9084	3.4371	2.1736	1.0955	3.0903	3.4231	2.7167
C7	1.5276	2.5588	3.8600	4.3726	3.8600	2.5588		2.7588	4.7313	5.4662	4.7313	2.7588	1.1042	1.1025	1.1025
H8	2.1742	1.0955	2.1724	3.4349	3.9100	3.4261	2.7588		2.4972	4.3386	5.0039	4.3335	3.1953	2.5106	3.7459
H9	3.4459	2.1736	1.0939	2.1760	3.4320	3.9084	4.7313	2.4972		2.5096	4.3389	5.0039	5.1851	4.8055	5.5526
H10	3.9388	3.4371	2.1774	1.0936	2.1774	3.4371	5.4662	4.3386	2.5096		2.5096	4.3386	5.9445	5.9563	5.9563
H11	3.4459	3.9084	3.4320	2.1760	1.0939	2.1736	4.7313	5.0039	4.3389	2.5096		2.4972	5.1851	5.5526	4.8055
H12	2.1742	3.4261	3.9100	3.4349	2.1724	1.0955	2.7588	4.3335	5.0039	4.3386	2.4972		3.1953	3.7459	2.5106
H13	2.1876	3.0903	4.3565	4.8722	4.3565	3.0903	1.1042	3.1953	5.1851	5.9445	5.1851	3.1953		1.7827	1.7827
H14	2.1794	2.7167	4.1069	4.8822	4.6061	3.4231	1.1025	2.5106	4.8055	5.9563	5.5526	3.7459	1.7827		1.7835
H15	2.1794	3.4231	4.6061	4.8822	4.1069	2.7167	1.1025	3.7459	5.5526	5.9563	4.8055	2.5106	1.7827	1.7835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.916	C1	C2	H8	119.457
C1	C6	C5	120.916	C1	C6	H12	119.457
C1	C7	H13	111.432	C1	C7	H14	110.879
C1	C7	H15	110.879	C2	C1	C6	118.459
C2	C1	C7	120.762	C2	C3	C4	120.075
C2	C3	H9	119.863	C3	C2	H8	119.627
C3	C4	C5	119.559	C3	C4	H10	120.220
C4	C3	H9	120.061	C4	C5	C6	120.075
C4	C5	H11	120.061	C5	C4	H10	120.220
C5	C6	H12	119.627	C6	C1	C7	120.762
C6	C5	H11	119.863	H13	C7	H14	107.770
H13	C7	H15	107.770	H14	C7	H15	107.961

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)