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	hartrees
Energy at 0K	-271.666929
Energy at 298.15K	-271.674957
HF Energy	-271.666929
Nuclear repulsion energy	269.719986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3086	13.36
2	A'	3169	3066	5.97
3	A'	3154	3052	8.80
4	A'	3074	2974	17.34
5	A'	3022	2924	27.81
6	A'	1645	1592	9.06
7	A'	1533	1483	12.67
8	A'	1490	1442	6.07
9	A'	1415	1369	0.92
10	A'	1230	1190	1.36
11	A'	1204	1165	0.38
12	A'	1067	1032	6.88
13	A'	1053	1019	3.05
14	A'	1022	989	0.11
15	A'	1013	980	0.04
16	A'	921	891	0.59
17	A'	800	774	0.81
18	A'	749	725	48.90
19	A'	717	694	24.51
20	A'	529	512	0.52
21	A'	478	463	8.88
22	A'	210	203	2.10
23	A"	3177	3074	33.26
24	A"	3156	3053	5.69
25	A"	3100	2999	15.37
26	A"	1624	1571	0.21
27	A"	1504	1455	12.23
28	A"	1472	1424	0.13
29	A"	1362	1318	0.01
30	A"	1327	1284	0.05
31	A"	1181	1142	0.05
32	A"	1112	1076	5.18
33	A"	1002	969	0.14
34	A"	994	962	0.00
35	A"	862	834	0.02
36	A"	638	617	0.07
37	A"	417	403	0.00
38	A"	343	332	0.36
39	A"	17	16	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.910	0.000
C2	0.007	0.194	1.197
C3	0.007	-1.196	1.200
C4	0.006	-1.897	0.000
C5	0.007	-1.196	-1.200
C6	0.007	0.194	-1.197
C7	-0.027	2.416	0.000
H8	0.012	0.730	2.137
H9	0.012	-1.731	2.140
H10	0.008	-2.978	0.000
H11	0.012	-1.731	-2.140
H12	0.012	0.730	-2.137
H13	-1.056	2.786	0.000
H14	0.465	2.824	0.883
H15	0.465	2.824	-0.883

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3950	2.4239	2.8072	2.4239	1.3950	1.5058	2.1450	3.3995	3.8886	3.3995	2.1450	2.1548	2.1573	2.1573
C2	1.3950		1.3896	2.4089	2.7704	2.3938	2.5241	1.0829	2.1434	3.3903	3.8522	3.3773	3.0471	2.6884	3.3842
C3	2.4239	1.3896		1.3896	2.3996	2.7704	3.8058	2.1424	1.0819	2.1486	3.3824	3.8533	4.2927	4.0584	4.5504
C4	2.8072	2.4089	1.3896		1.3896	2.4089	4.3127	3.3869	2.1464	1.0814	2.1464	3.3869	4.8021	4.8247	4.8247
C5	2.4239	2.7704	2.3996	1.3896		1.3896	3.8058	3.8533	3.3824	2.1486	1.0819	2.1424	4.2927	4.5504	4.0584
C6	1.3950	2.3938	2.7704	2.4089	1.3896		2.5241	3.3773	3.8522	3.3903	2.1434	1.0829	3.0471	3.3842	2.6884
C7	1.5058	2.5241	3.8058	4.3127	3.8058	2.5241		2.7222	4.6666	5.3941	4.6666	2.7222	1.0931	1.0901	1.0901
H8	2.1450	1.0829	2.1424	3.3869	3.8533	3.3773	2.7222		2.4615	4.2806	4.9351	4.2749	3.1522	2.4826	3.7026
H9	3.3995	2.1434	1.0819	2.1464	3.3824	3.8522	4.6666	2.4615		2.4769	4.2800	4.9351	5.1114	4.7472	5.4855
H10	3.8886	3.3903	2.1486	1.0814	2.1486	3.3903	5.3941	4.2806	2.4769		2.4769	4.2806	5.8621	5.8869	5.8869
H11	3.3995	3.8522	3.3824	2.1464	1.0819	2.1434	4.6666	4.9351	4.2800	2.4769		2.4615	5.1114	5.4855	4.7472
H12	2.1450	3.3773	3.8533	3.3869	2.1424	1.0829	2.7222	4.2749	4.9351	4.2806	2.4615		3.1522	3.7026	2.4826
H13	2.1548	3.0471	4.2927	4.8021	4.2927	3.0471	1.0931	3.1522	5.1114	5.8621	5.1114	3.1522		1.7588	1.7588
H14	2.1573	2.6884	4.0584	4.8247	4.5504	3.3842	1.0901	2.4826	4.7472	5.8869	5.4855	3.7026	1.7588		1.7652
H15	2.1573	3.3842	4.5504	4.8247	4.0584	2.6884	1.0901	3.7026	5.4855	5.8869	4.7472	2.4826	1.7588	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.029	C1	C2	H8	119.378
C1	C6	C5	121.029	C1	C6	H12	119.378
C1	C7	H13	111.023	C1	C7	H14	111.411
C1	C7	H15	111.411	C2	C1	C6	118.179
C2	C1	C7	120.906	C2	C3	C4	120.178
C2	C3	H9	119.767	C3	C2	H8	119.593
C3	C4	C5	119.407	C3	C4	H10	120.296
C4	C3	H9	120.054	C4	C5	C6	120.178
C4	C5	H11	120.054	C5	C4	H10	120.296
C5	C6	H12	119.593	C6	C1	C7	120.906
C6	C5	H11	119.767	H13	C7	H14	107.337
H13	C7	H15	107.337	H14	C7	H15	108.127

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)