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	hartrees
Energy at 0K	-268.260612
Energy at 298.15K	-268.268253
Nuclear repulsion energy	265.977734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3476	3102	2.29
2	A'	3459	3087	2.29
3	A'	3454	3082	0.85
4	A'	3444	3073	0.10
5	A'	3302	2947	1.25
6	A'	1754	1565	4.91
7	A'	1673	1493	3.88
8	A'	1633	1458	20.12
9	A'	1567	1399	1.36
10	A'	1312	1171	0.95
11	A'	1264	1128	0.14
12	A'	1146	1023	7.41
13	A'	1105	986	0.01
14	A'	1060	946	0.27
15	A'	1056	943	0.01
16	A'	967	863	0.15
17	A'	835	745	0.11
18	A'	776	693	20.87
19	A'	740	660	4.61
20	A'	542	484	0.61
21	A'	485	433	2.68
22	A'	219	196	1.01
23	A"	3484	3109	0.23
24	A"	3465	3092	5.73
25	A"	3451	3080	0.06
26	A"	1732	1546	0.15
27	A"	1677	1496	7.22
28	A"	1576	1406	8.29
29	A"	1428	1275	0.03
30	A"	1343	1198	0.00
31	A"	1244	1110	0.02
32	A"	1172	1046	1.03
33	A"	1075	959	1.79
34	A"	1041	929	0.00
35	A"	909	811	0.00
36	A"	656	586	0.04
37	A"	426	380	0.00
38	A"	345	308	0.25
39	A"	22	20	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.918	0.000
C2	0.005	0.195	1.217
C3	0.005	-1.213	1.218
C4	0.004	-1.921	0.000
C5	0.005	-1.213	-1.218
C6	0.005	0.195	-1.217
C7	-0.019	2.457	0.000
H8	0.008	0.742	2.169
H9	0.007	-1.758	2.171
H10	0.006	-3.019	0.000
H11	0.007	-1.758	-2.171
H12	0.008	0.742	-2.169
H13	-1.059	2.828	0.000
H14	0.482	2.856	0.895
H15	0.482	2.856	-0.895

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4150	2.4541	2.8391	2.4541	1.4150	1.5391	2.1766	3.4461	3.9371	3.4461	2.1766	2.1864	2.1874	2.1874
C2	1.4150		1.4080	2.4411	2.8120	2.4330	2.5681	1.0984	2.1742	3.4369	3.9104	3.4297	3.0892	2.7223	3.4301
C3	2.4541	1.4080		1.4086	2.4352	2.8120	3.8664	2.1738	1.0984	2.1784	3.4322	3.9104	4.3522	4.1094	4.6093
C4	2.8391	2.4411	1.4086		1.4086	2.4411	4.3780	3.4346	2.1770	1.0980	2.1770	3.4346	4.8667	4.8837	4.8837
C5	2.4541	2.8120	2.4352	1.4086		1.4080	3.8664	3.9104	3.4322	2.1784	1.0984	2.1738	4.3522	4.6093	4.1094
C6	1.4150	2.4330	2.8120	2.4411	1.4080		2.5681	3.4297	3.9104	3.4369	2.1742	1.0984	3.0892	3.4301	2.7223
C7	1.5391	2.5681	3.8664	4.3780	3.8664	2.5681		2.7657	4.7414	5.4760	4.7414	2.7657	1.1041	1.1007	1.1007
H8	2.1766	1.0984	2.1738	3.4346	3.9104	3.4297	2.7657		2.4999	4.3416	5.0088	4.3388	3.1935	2.5139	3.7531
H9	3.4461	2.1742	1.0984	2.1770	3.4322	3.9104	4.7414	2.4999		2.5105	4.3419	5.0088	5.1849	4.8111	5.5604
H10	3.9371	3.4369	2.1784	1.0980	2.1784	3.4369	5.4760	4.3416	2.5105		2.5105	4.3416	5.9433	5.9620	5.9620
H11	3.4461	3.9104	3.4322	2.1770	1.0984	2.1742	4.7414	5.0088	4.3419	2.5105		2.4999	5.1849	5.5604	4.8111
H12	2.1766	3.4297	3.9104	3.4346	2.1738	1.0984	2.7657	4.3388	5.0088	4.3416	2.4999		3.1935	3.7531	2.5139
H13	2.1864	3.0892	4.3522	4.8667	4.3522	3.0892	1.1041	3.1935	5.1849	5.9433	5.1849	3.1935		1.7823	1.7823
H14	2.1874	2.7223	4.1094	4.8837	4.6093	3.4301	1.1007	2.5139	4.8111	5.9620	5.5604	3.7531	1.7823		1.7898
H15	2.1874	3.4301	4.6093	4.8837	4.1094	2.7223	1.1007	3.7531	5.5604	5.9620	4.8111	2.5139	1.7823	1.7898

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.759	C1	C2	H8	119.456
C1	C6	C5	120.759	C1	C6	H12	119.456
C1	C7	H13	110.543	C1	C7	H14	110.824
C1	C7	H15	110.824	C2	C1	C6	118.570
C2	C1	C7	120.711	C2	C3	C4	120.145
C2	C3	H9	119.824	C3	C2	H8	119.785
C3	C4	C5	119.622	C3	C4	H10	120.189
C4	C3	H9	120.031	C4	C5	C6	120.145
C4	C5	H11	120.031	C5	C4	H10	120.189
C5	C6	H12	119.785	C6	C1	C7	120.711
C6	C5	H11	119.824	H13	C7	H14	107.880
H13	C7	H15	107.880	H14	C7	H15	108.787

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: B3LYP/STO-3G

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	0.005
2	C	-0.083
3	C	-0.080
4	C	-0.082
5	C	-0.080
6	C	-0.083
7	C	-0.224
8	H	0.075
9	H	0.078
10	H	0.077
11	H	0.078
12	H	0.075
13	H	0.083
14	H	0.081
15	H	0.081

	x	y	z	Total
	-0.033	0.334	0.000	0.335
CHELPG
AIM
ESP

	x	y	z
x	1.772	-0.059	0.000
y	-0.059	8.851	0.000
z	0.000	0.000	7.675

<r²>	203.506
(<r²>)^1/2	14.266

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)