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	hartrees
Energy at 0K	-271.478146
Energy at 298.15K	-271.486125
Nuclear repulsion energy	270.106804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3076	20.49
2	A'	3187	3055	9.58
3	A'	3172	3040	11.11
4	A'	3109	2980	22.83
5	A'	3047	2921	30.89
6	A'	1676	1606	7.41
7	A'	1541	1477	15.48
8	A'	1504	1442	7.89
9	A'	1421	1362	1.37
10	A'	1244	1193	0.62
11	A'	1207	1157	0.38
12	A'	1061	1018	8.76
13	A'	1059	1015	3.32
14	A'	1017	975	0.11
15	A'	989	948	0.03
16	A'	904	867	0.43
17	A'	804	770	0.72
18	A'	740	709	47.77
19	A'	710	681	29.57
20	A'	523	501	0.77
21	A'	471	452	9.76
22	A'	208	199	2.60
23	A"	3196	3064	49.95
24	A"	3173	3042	8.10
25	A"	3134	3004	19.31
26	A"	1655	1587	0.30
27	A"	1517	1454	15.23
28	A"	1479	1418	0.00
29	A"	1367	1310	0.00
30	A"	1349	1293	0.05
31	A"	1182	1133	0.04
32	A"	1117	1070	6.20
33	A"	1004	963	0.04
34	A"	962	922	0.00
35	A"	851	816	0.02
36	A"	627	601	0.10
37	A"	410	393	0.01
38	A"	337	323	0.27
39	A"	35	34	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.910	0.000
C2	0.007	0.194	1.195
C3	0.007	-1.194	1.198
C4	0.007	-1.894	0.000
C5	0.007	-1.194	-1.198
C6	0.007	0.194	-1.195
C7	-0.029	2.410	0.000
H8	0.012	0.732	2.138
H9	0.012	-1.730	2.141
H10	0.010	-2.978	0.000
H11	0.012	-1.730	-2.141
H12	0.012	0.732	-2.138
H13	-1.058	2.781	0.000
H14	0.464	2.823	0.882
H15	0.464	2.823	-0.882

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3931	2.4210	2.8038	2.4210	1.3931	1.5012	2.1451	3.3988	3.8878	3.3988	2.1451	2.1518	2.1560	2.1560
C2	1.3931		1.3878	2.4058	2.7667	2.3903	2.5185	1.0856	2.1438	3.3897	3.8511	3.3761	3.0424	2.6864	3.3813
C3	2.4210	1.3878		1.3878	2.3966	2.7667	3.7985	2.1432	1.0844	2.1492	3.3820	3.8523	4.2861	4.0548	4.5464
C4	2.8038	2.4058	1.3878		1.3878	2.4058	4.3047	3.3865	2.1473	1.0840	2.1473	3.3865	4.7947	4.8203	4.8203
C5	2.4210	2.7667	2.3966	1.3878		1.3878	3.7985	3.8523	3.3820	2.1492	1.0844	2.1432	4.2861	4.5464	4.0548
C6	1.3931	2.3903	2.7667	2.4058	1.3878		2.5185	3.3761	3.8511	3.3897	2.1438	1.0856	3.0424	3.3813	2.6864
C7	1.5012	2.5185	3.7985	4.3047	3.7985	2.5185		2.7180	4.6614	5.3887	4.6614	2.7180	1.0937	1.0909	1.0909
H8	2.1451	1.0856	2.1432	3.3865	3.8523	3.3761	2.7180		2.4624	4.2823	4.9367	4.2755	3.1480	2.4801	3.7004
H9	3.3988	2.1438	1.0844	2.1473	3.3820	3.8511	4.6614	2.4624		2.4782	4.2819	4.9367	5.1066	4.7451	5.4835
H10	3.8878	3.3897	2.1492	1.0840	2.1492	3.3897	5.3887	4.2823	2.4782		2.4782	4.2823	5.8572	5.8850	5.8850
H11	3.3988	3.8511	3.3820	2.1473	1.0844	2.1438	4.6614	4.9367	4.2819	2.4782		2.4624	5.1066	5.4835	4.7451
H12	2.1451	3.3761	3.8523	3.3865	2.1432	1.0856	2.7180	4.2755	4.9367	4.2823	2.4624		3.1480	3.7004	2.4801
H13	2.1518	3.0424	4.2861	4.7947	4.2861	3.0424	1.0937	3.1480	5.1066	5.8572	5.1066	3.1480		1.7588	1.7588
H14	2.1560	2.6864	4.0548	4.8203	4.5464	3.3813	1.0909	2.4801	4.7451	5.8850	5.4835	3.7004	1.7588		1.7640
H15	2.1560	3.3813	4.5464	4.8203	4.0548	2.6864	1.0909	3.7004	5.4835	5.8850	4.7451	2.4801	1.7588	1.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.049	C1	C2	H8	119.343
C1	C6	C5	121.049	C1	C6	H12	119.343
C1	C7	H13	111.071	C1	C7	H14	111.584
C1	C7	H15	111.584	C2	C1	C6	118.162
C2	C1	C7	120.913	C2	C3	C4	120.167
C2	C3	H9	119.754	C3	C2	H8	119.608
C3	C4	C5	119.406	C3	C4	H10	120.297
C4	C3	H9	120.079	C4	C5	C6	120.167
C4	C5	H11	120.079	C5	C4	H10	120.297
C5	C6	H12	119.608	C6	C1	C7	120.913
C6	C5	H11	119.754	H13	C7	H14	107.239
H13	C7	H15	107.239	H14	C7	H15	107.901

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: B1B95/6-311G*

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	0.042
2	C	-0.205
3	C	-0.207
4	C	-0.198
5	C	-0.207
6	C	-0.205
7	C	-0.704
8	H	0.196
9	H	0.199
10	H	0.199
11	H	0.199
12	H	0.196
13	H	0.239
14	H	0.228
15	H	0.228

	x	y	z	Total
	-0.037	0.331	0.000	0.333
CHELPG
AIM
ESP

	x	y	z
x	5.518	-0.098	0.000
y	-0.098	13.980	0.000
z	0.000	0.000	12.094

<r²>	199.541
(<r²>)^1/2	14.126

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)