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	hartrees
Energy at 0K	-43.497523
Energy at 298.15K	-43.505319
HF Energy	-42.949725
Nuclear repulsion energy	134.355639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3084	27.20
2	A'	3161	3055	29.02
3	A'	3134	3028	3.15
4	A'	3117	3012	44.78
5	A'	3025	2923	48.85
6	A'	1616	1561	5.19
7	A'	1504	1453	8.15
8	A'	1500	1449	12.69
9	A'	1458	1409	2.29
10	A'	1233	1191	0.11
11	A'	1207	1167	0.15
12	A'	1080	1043	6.59
13	A'	1030	996	4.56
14	A'	997	963	0.16
15	A'	874	844	0.21
16	A'	864	835	0.86
17	A'	777	750	0.62
18	A'	724	700	131.54
19	A'	616	596	0.99
20	A'	511	494	0.62
21	A'	459	443	10.75
22	A'	206	199	3.21
23	A"	3172	3065	81.94
24	A"	3143	3037	2.47
25	A"	3132	3026	29.01
26	A"	1596	1543	0.00
27	A"	1523	1472	10.78
28	A"	1451	1402	3.41
29	A"	1388	1341	0.07
30	A"	1351	1305	0.05
31	A"	1186	1146	0.05
32	A"	1105	1068	7.43
33	A"	1009	975	0.38
34	A"	895	865	0.02
35	A"	832	804	0.01
36	A"	617	597	0.14
37	A"	400	386	0.01
38	A"	332	320	0.26
39	A"	40	38	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	0.942	0.000
C2	0.007	0.206	1.245
C3	0.007	-1.236	1.246
C4	0.008	-1.961	0.000
C5	0.007	-1.236	-1.246
C6	0.007	0.206	-1.245
C7	-0.027	2.489	0.000
H8	0.010	0.754	2.199
H9	0.013	-1.783	2.202
H10	0.010	-3.062	0.000
H11	0.013	-1.783	-2.202
H12	0.010	0.754	-2.199
H13	-1.071	2.875	0.000
H14	0.483	2.894	0.899
H15	0.483	2.894	-0.899

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4462	2.5091	2.9028	2.5091	1.4462	1.5478	2.2074	3.5033	4.0038	3.5033	2.2074	2.2096	2.2031	2.2031
C2	1.4462		1.4414	2.4986	2.8780	2.4895	2.6013	1.1011	2.2068	3.4965	3.9793	3.4876	3.1364	2.7520	3.4714
C3	2.5091	1.4414		1.4419	2.4926	2.8780	3.9283	2.2065	1.1013	2.2109	3.4916	3.9791	4.4287	4.1716	4.6782
C4	2.9028	2.4986	1.4419		1.4419	2.4986	4.4505	3.4942	2.2094	1.1010	2.2094	3.4942	4.9547	4.9603	4.9603
C5	2.5091	2.8780	2.4926	1.4419		1.4414	3.9283	3.9791	3.4916	2.2109	1.1013	2.2065	4.4287	4.6782	4.1716
C6	1.4462	2.4895	2.8780	2.4986	1.4414		2.6013	3.4876	3.9793	3.4965	2.2068	1.1011	3.1364	3.4714	2.7520
C7	1.5478	2.6013	3.9283	4.4505	3.9283	2.6013		2.8017	4.8065	5.5514	4.8065	2.8017	1.1127	1.1104	1.1104
H8	2.2074	1.1011	2.2065	3.4942	3.9791	3.4876	2.8017		2.5370	4.4046	5.0804	4.3988	3.2410	2.5481	3.7952
H9	3.5033	2.2068	1.1013	2.2094	3.4916	3.9793	4.8065	2.5370		2.5468	4.4044	5.0804	5.2647	4.8776	5.6313
H10	4.0038	3.4965	2.2109	1.1010	2.2109	3.4965	5.5514	4.4046	2.5468		2.5468	4.4046	6.0344	6.0419	6.0419
H11	3.5033	3.9793	3.4916	2.2094	1.1013	2.2068	4.8065	5.0804	4.4044	2.5468		2.5370	5.2647	5.6313	4.8776
H12	2.2074	3.4876	3.9791	3.4942	2.2065	1.1011	2.8017	4.3988	5.0804	4.4046	2.5370		3.2410	3.7952	2.5481
H13	2.2096	3.1364	4.4287	4.9547	4.4287	3.1364	1.1127	3.2410	5.2647	6.0344	5.2647	3.2410		1.7958	1.7958
H14	2.2031	2.7520	4.1716	4.9603	4.6782	3.4714	1.1104	2.5481	4.8776	6.0419	5.6313	3.7952	1.7958		1.7985
H15	2.2031	3.4714	4.6782	4.9603	4.1716	2.7520	1.1104	3.7952	5.6313	6.0419	4.8776	2.5481	1.7958	1.7985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.666	C1	C2	H8	119.510
C1	C6	C5	120.666	C1	C6	H12	119.510
C1	C7	H13	111.256	C1	C7	H14	110.877
C1	C7	H15	110.877	C2	C1	C6	118.789
C2	C1	C7	120.605	C2	C3	C4	120.129
C2	C3	H9	119.838	C3	C2	H8	119.824
C3	C4	C5	119.618	C3	C4	H10	120.191
C4	C3	H9	120.032	C4	C5	C6	120.129
C4	C5	H11	120.032	C5	C4	H10	120.191
C5	C6	H12	119.824	C6	C1	C7	120.605
C6	C5	H11	119.838	H13	C7	H14	107.765
H13	C7	H15	107.765	H14	C7	H15	108.161

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: MP2/CEP-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: MP2/CEP-31G

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)