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	hartrees
Energy at 0K	-270.079666
Energy at 298.15K	-270.087752
Nuclear repulsion energy	268.530568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3105	12.49
2	A'	3195	3083	7.32
3	A'	3181	3069	6.76
4	A'	3097	2988	18.98
5	A'	3044	2937	20.62
6	A'	1636	1579	4.95
7	A'	1557	1502	7.33
8	A'	1551	1497	14.85
9	A'	1462	1410	4.26
10	A'	1243	1199	0.48
11	A'	1231	1188	0.52
12	A'	1102	1063	12.42
13	A'	1066	1029	1.89
14	A'	1039	1002	0.45
15	A'	1031	995	0.05
16	A'	930	898	0.32
17	A'	804	776	0.87
18	A'	761	734	29.47
19	A'	734	708	46.19
20	A'	541	522	0.55
21	A'	479	463	9.41
22	A'	212	204	2.81
23	A"	3203	3090	32.13
24	A"	3182	3070	3.50
25	A"	3122	3012	12.81
26	A"	1621	1564	0.15
27	A"	1559	1504	14.05
28	A"	1504	1451	2.43
29	A"	1402	1353	0.12
30	A"	1316	1270	0.00
31	A"	1231	1187	0.13
32	A"	1133	1093	5.44
33	A"	1028	992	0.02
34	A"	1002	967	0.00
35	A"	870	840	0.01
36	A"	661	638	0.12
37	A"	424	410	0.00
38	A"	346	334	0.44
39	A"	15	15	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.911	0.000
C2	0.007	0.195	1.205
C3	0.007	-1.201	1.207
C4	0.006	-1.905	0.000
C5	0.007	-1.201	-1.207
C6	0.007	0.195	-1.205
C7	-0.028	2.430	0.000
H8	0.011	0.736	2.146
H9	0.011	-1.739	2.148
H10	0.009	-2.989	0.000
H11	0.011	-1.739	-2.148
H12	0.011	0.736	-2.146
H13	-1.064	2.793	0.000
H14	0.470	2.833	0.888
H15	0.470	2.833	-0.888

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4016	2.4328	2.8158	2.4328	1.4016	1.5189	2.1528	3.4114	3.8996	3.4114	2.1528	2.1644	2.1679	2.1679
C2	1.4016		1.3963	2.4207	2.7865	2.4097	2.5391	1.0852	2.1517	3.4038	3.8708	3.3939	3.0579	2.6974	3.3992
C3	2.4328	1.3963		1.3967	2.4133	2.7865	3.8264	2.1527	1.0842	2.1564	3.3977	3.8718	4.3083	4.0736	4.5694
C4	2.8158	2.4207	1.3967		1.3967	2.4207	4.3344	3.4023	2.1546	1.0838	2.1546	3.4023	4.8184	4.8427	4.8427
C5	2.4328	2.7865	2.4133	1.3967		1.3963	3.8264	3.8718	3.3977	2.1564	1.0842	2.1527	4.3083	4.5694	4.0736
C6	1.4016	2.4097	2.7865	2.4207	1.3963		2.5391	3.3939	3.8708	3.4038	2.1517	1.0852	3.0579	3.3992	2.6974
C7	1.5189	2.5391	3.8264	4.3344	3.8264	2.5391		2.7340	4.6898	5.4183	4.6898	2.7340	1.0979	1.0950	1.0950
H8	2.1528	1.0852	2.1527	3.4023	3.8718	3.3939	2.7340		2.4748	4.2982	4.9560	4.2913	3.1612	2.4885	3.7164
H9	3.4114	2.1517	1.0842	2.1546	3.3977	3.8708	4.6898	2.4748		2.4852	4.2964	4.9560	5.1296	4.7650	5.5076
H10	3.8996	3.4038	2.1564	1.0838	2.1564	3.4038	5.4183	4.2982	2.4852		2.4852	4.2982	5.8807	5.9071	5.9071
H11	3.4114	3.8708	3.3977	2.1546	1.0842	2.1517	4.6898	4.9560	4.2964	2.4852		2.4748	5.1296	5.5076	4.7650
H12	2.1528	3.3939	3.8718	3.4023	2.1527	1.0852	2.7340	4.2913	4.9560	4.2982	2.4748		3.1612	3.7164	2.4885
H13	2.1644	3.0579	4.3083	4.8184	4.3083	3.0579	1.0979	3.1612	5.1296	5.8807	5.1296	3.1612		1.7727	1.7727
H14	2.1679	2.6974	4.0736	4.8427	4.5694	3.3992	1.0950	2.4885	4.7650	5.9071	5.5076	3.7164	1.7727		1.7755
H15	2.1679	3.3992	4.5694	4.8427	4.0736	2.6974	1.0950	3.7164	5.5076	5.9071	4.7650	2.4885	1.7727	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.803	C1	C2	H8	119.377
C1	C6	C5	120.803	C1	C6	H12	119.377
C1	C7	H13	110.575	C1	C7	H14	111.029
C1	C7	H15	111.029	C2	C1	C6	118.543
C2	C1	C7	120.723	C2	C3	C4	120.162
C2	C3	H9	119.801	C3	C2	H8	119.819
C3	C4	C5	119.527	C3	C4	H10	120.236
C4	C3	H9	120.037	C4	C5	C6	120.162
C4	C5	H11	120.037	C5	C4	H10	120.236
C5	C6	H12	119.819	C6	C1	C7	120.723
C6	C5	H11	119.801	H13	C7	H14	107.873
H13	C7	H15	107.873	H14	C7	H15	108.338

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: B3LYP/3-21G

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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Number	Element	Mulliken
1	C	0.014
2	C	-0.189
3	C	-0.183
4	C	-0.190
5	C	-0.183
6	C	-0.189
7	C	-0.598
8	H	0.178
9	H	0.184
10	H	0.183
11	H	0.184
12	H	0.178
13	H	0.212
14	H	0.200
15	H	0.200

	x	y	z	Total
	-0.048	0.367	0.000	0.370
CHELPG
AIM
ESP

	x	y	z
x	3.698	-0.094	0.000
y	-0.094	12.748	0.000
z	0.000	0.000	11.062

<r²>	201.654
(<r²>)^1/2	14.200

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)