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	hartrees
Energy at 0K	-268.779377
Energy at 298.15K	-268.787601
Nuclear repulsion energy	269.020352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	3064	11.92
2	A'	3263	3039	6.79
3	A'	3247	3025	6.76
4	A'	3187	2969	18.80
5	A'	3131	2917	19.62
6	A'	1701	1585	4.27
7	A'	1615	1504	6.48
8	A'	1605	1495	15.05
9	A'	1525	1421	3.55
10	A'	1288	1200	0.27
11	A'	1269	1182	0.08
12	A'	1150	1071	8.37
13	A'	1099	1024	1.76
14	A'	1070	996	0.30
15	A'	1019	949	0.01
16	A'	949	884	0.29
17	A'	826	769	0.63
18	A'	774	721	76.73
19	A'	732	682	10.05
20	A'	557	519	0.68
21	A'	493	460	10.11
22	A'	218	203	2.90
23	A"	3272	3048	30.51
24	A"	3248	3026	4.21
25	A"	3202	2983	13.12
26	A"	1682	1567	0.24
27	A"	1620	1509	12.25
28	A"	1556	1450	4.61
29	A"	1449	1350	0.18
30	A"	1311	1221	0.06
31	A"	1230	1146	0.01
32	A"	1164	1084	4.53
33	A"	1061	988	0.03
34	A"	1015	946	0.00
35	A"	901	840	0.02
36	A"	683	636	0.10
37	A"	435	406	0.00
38	A"	359	335	0.41
39	A"	19	18	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.907	0.000
C2	0.006	0.194	1.202
C3	0.006	-1.200	1.204
C4	0.005	-1.902	0.000
C5	0.006	-1.200	-1.204
C6	0.006	0.194	-1.202
C7	-0.026	2.430	0.000
H8	0.010	0.733	2.141
H9	0.009	-1.736	2.143
H10	0.008	-2.982	0.000
H11	0.009	-1.736	-2.143
H12	0.010	0.733	-2.141
H13	-1.056	2.793	0.000
H14	0.476	2.826	0.884
H15	0.476	2.826	-0.884

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3975	2.4269	2.8089	2.4269	1.3975	1.5229	2.1477	3.4028	3.8897	3.4028	2.1477	2.1643	2.1642	2.1642
C2	1.3975		1.3938	2.4160	2.7808	2.4036	2.5384	1.0824	2.1473	3.3963	3.8619	3.3856	3.0540	2.6924	3.3909
C3	2.4269	1.3938		1.3941	2.4089	2.7808	3.8243	2.1474	1.0811	2.1515	3.3904	3.8632	4.3036	4.0658	4.5595
C4	2.8089	2.4160	1.3941		1.3941	2.4160	4.3316	3.3946	2.1497	1.0807	2.1497	3.3946	4.8133	4.8326	4.8326
C5	2.4269	2.7808	2.4089	1.3941		1.3938	3.8243	3.8632	3.3904	2.1515	1.0811	2.1474	4.3036	4.5595	4.0658
C6	1.3975	2.4036	2.7808	2.4160	1.3938		2.5384	3.3856	3.8619	3.3963	2.1473	1.0824	3.0540	3.3909	2.6924
C7	1.5229	2.5384	3.8243	4.3316	3.8243	2.5384		2.7319	4.6847	5.4123	4.6847	2.7319	1.0923	1.0908	1.0908
H8	2.1477	1.0824	2.1474	3.3946	3.8632	3.3856	2.7319		2.4686	4.2878	4.9443	4.2812	3.1565	2.4855	3.7076
H9	3.4028	2.1473	1.0811	2.1497	3.3904	3.8619	4.6847	2.4686		2.4795	4.2866	4.9443	5.1224	4.7555	5.4947
H10	3.8897	3.3963	2.1515	1.0807	2.1515	3.3963	5.4123	4.2878	2.4795		2.4795	4.2878	5.8727	5.8940	5.8940
H11	3.4028	3.8619	3.3904	2.1497	1.0811	2.1473	4.6847	4.9443	4.2866	2.4795		2.4686	5.1224	5.4947	4.7555
H12	2.1477	3.3856	3.8632	3.3946	2.1474	1.0824	2.7319	4.2812	4.9443	4.2878	2.4686		3.1565	3.7076	2.4855
H13	2.1643	3.0540	4.3036	4.8133	4.3036	3.0540	1.0923	3.1565	5.1224	5.8727	5.1224	3.1565		1.7687	1.7687
H14	2.1642	2.6924	4.0658	4.8326	4.5595	3.3909	1.0908	2.4855	4.7555	5.8940	5.4947	3.7076	1.7687		1.7677
H15	2.1642	3.3909	4.5595	4.8326	4.0658	2.6924	1.0908	3.7076	5.4947	5.8940	4.7555	2.4855	1.7687	1.7677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.792	C1	C2	H8	119.468
C1	C6	C5	120.792	C1	C6	H12	119.468
C1	C7	H13	110.626	C1	C7	H14	110.709
C1	C7	H15	110.709	C2	C1	C6	118.633
C2	C1	C7	120.676	C2	C3	C4	120.126
C2	C3	H9	119.833	C3	C2	H8	119.739
C3	C4	C5	119.530	C3	C4	H10	120.235
C4	C3	H9	120.041	C4	C5	C6	120.126
C4	C5	H11	120.041	C5	C4	H10	120.235
C5	C6	H12	119.739	C6	C1	C7	120.676
C6	C5	H11	119.833	H13	C7	H14	108.227
H13	C7	H15	108.227	H14	C7	H15	108.249

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: CID/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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All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: CID/3-21G

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)