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	hartrees
Energy at 0K	-271.580567
Energy at 298.15K	-271.588560
Nuclear repulsion energy	268.147321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3101	15.46
2	A	3184	3089	39.54
3	A	3176	3080	8.21
4	A	3163	3068	5.67
5	A	3160	3066	9.01
6	A	3115	3022	15.10
7	A	3087	2994	17.52
8	A	3026	2935	29.05
9	A	1659	1609	7.34
10	A	1636	1587	0.37
11	A	1527	1481	13.69
12	A	1488	1444	10.64
13	A	1458	1414	5.13
14	A	1450	1407	1.80
15	A	1395	1353	0.15
16	A	1356	1315	0.09
17	A	1333	1293	0.29
18	A	1233	1196	1.05
19	A	1193	1157	0.31
20	A	1169	1134	0.07
21	A	1106	1073	5.65
22	A	1052	1020	2.58
23	A	1051	1019	6.30
24	A	1015	984	0.21
25	A	1006	976	0.03
26	A	991	962	1.26
27	A	983	954	0.00
28	A	915	888	0.17
29	A	860	834	0.00
30	A	800	776	0.66
31	A	748	725	31.56
32	A	715	693	15.37
33	A	633	614	0.10
34	A	527	511	0.51
35	A	479	465	6.23
36	A	416	403	0.01
37	A	343	333	0.33
38	A	212	206	1.67
39	A	16	16	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	-0.916	0.005	-0.008
C2	-0.192	1.206	-0.006
C3	1.207	1.205	0.001
C4	1.908	-0.004	0.006
C5	1.198	-1.209	0.001
C6	-0.198	-1.202	-0.006
C7	-2.427	0.002	0.006
H8	-0.731	2.157	-0.012
H9	1.749	2.153	0.001
H10	3.000	-0.007	0.009
H11	1.736	-2.161	0.001
H12	-0.743	-2.151	-0.012
H13	-2.816	-0.278	1.001
H14	-2.835	0.994	-0.241
H15	-2.836	-0.724	-0.715

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4025	2.4387	2.8244	2.4385	1.4047	1.5106	2.1601	3.4237	3.9168	3.4242	2.1625	2.1694	2.1711	2.1714
C2	1.4025		1.3987	2.4232	2.7865	2.4080	2.5386	1.0936	2.1601	3.4149	3.8793	3.4014	3.1783	2.6623	3.3489
C3	2.4387	1.3987		1.3969	2.4137	2.7868	3.8275	2.1596	1.0928	2.1646	3.4065	3.8807	4.4023	4.0548	4.5357
C4	2.8244	2.4232	1.3969		1.3989	2.4232	4.3348	3.4110	2.1625	1.0924	2.1638	3.4114	4.8355	4.8531	4.8517
C5	2.4385	2.7865	2.4137	1.3989		1.3965	3.8222	3.8801	3.4071	2.1660	1.0929	2.1577	4.2406	4.6022	4.1257
C6	1.4047	2.4080	2.7868	2.4232	1.3965		2.5334	3.4014	3.8796	3.4143	2.1586	1.0939	2.9534	3.4397	2.7728
C7	1.5106	2.5386	3.8275	4.3348	3.8222	2.5334		2.7421	4.6977	5.4272	4.6912	2.7331	1.1041	1.1004	1.1021
H8	2.1601	1.0936	2.1596	3.4110	3.8801	3.4014	2.7421		2.4809	4.3140	4.9729	4.3077	3.3617	2.4151	3.6360
H9	3.4237	2.1601	1.0928	2.1625	3.4071	3.8796	4.6977	2.4809		2.4964	4.3136	4.9734	5.2681	4.7353	5.4600
H10	3.9168	3.4149	2.1646	1.0924	2.1660	3.4143	5.4272	4.3140	2.4964		2.4969	4.3136	5.9065	5.9261	5.9241
H11	3.4242	3.8793	3.4065	2.1638	1.0929	2.1586	4.6912	4.9729	4.3136	2.4969		2.4793	5.0267	5.5591	4.8453
H12	2.1625	3.4014	3.8807	3.4114	2.1577	1.0939	2.7331	4.3077	4.9734	4.3136	2.4793		2.9718	3.7835	2.6285
H13	2.1694	3.1783	4.4023	4.8355	4.2406	2.9534	1.1041	3.3617	5.2681	5.9065	5.0267	2.9718		1.7774	1.7733
H14	2.1711	2.6623	4.0548	4.8531	4.6022	3.4397	1.1004	2.4151	4.7353	5.9261	5.5591	3.7835	1.7774		1.7815
H15	2.1714	3.3489	4.5357	4.8517	4.1257	2.7728	1.1021	3.6360	5.4600	5.9241	4.8453	2.6285	1.7733	1.7815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.053	C1	C2	H8	119.334
C1	C6	C5	121.038	C1	C6	H12	119.360
C1	C7	H13	111.180	C1	C7	H14	111.553
C1	C7	H15	111.468	C2	C1	C6	118.141
C2	C1	C7	121.209	C2	C3	C4	120.180
C2	C3	H9	119.722	C3	C2	H8	119.613
C3	C4	C5	119.390	C3	C4	H10	120.325
C4	C3	H9	120.098	C4	C5	C6	120.197
C4	C5	H11	120.042	C5	C4	H10	120.284
C5	C6	H12	119.602	C6	C1	C7	120.646
C6	C5	H11	119.761	H13	C7	H14	107.461
H13	C7	H15	106.985	H14	C7	H15	107.975

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: B3LYP/cc-pVDZ

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	-0.095
2	C	0.021
3	C	0.039
4	C	0.027
5	C	0.039
6	C	0.021
7	C	0.050
8	H	-0.049
9	H	-0.031
10	H	-0.033
11	H	-0.031
12	H	-0.049
13	H	0.043
14	H	0.024
15	H	0.024

	x	y	z	Total
	-0.372	-0.034	0.032	0.375
CHELPG
AIM
ESP

	x	y	z
x	14.255	0.058	-0.006
y	0.058	12.309	-0.002
z	-0.006	-0.002	5.107

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)