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	hartrees
Energy at 0K	-269.824361
Energy at 298.15K	-269.832714
Nuclear repulsion energy	271.179244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3342	3037	14.88
2	A	3329	3025	42.64
3	A	3320	3016	11.35
4	A	3307	3004	4.13
5	A	3302	3000	7.46
6	A	3232	2937	22.79
7	A	3210	2916	25.36
8	A	3159	2870	34.87
9	A	1785	1622	11.87
10	A	1758	1597	0.89
11	A	1651	1500	15.38
12	A	1619	1471	14.01
13	A	1608	1461	5.82
14	A	1586	1441	0.10
15	A	1539	1399	0.07
16	A	1467	1333	0.02
17	A	1324	1203	0.00
18	A	1306	1187	0.79
19	A	1288	1170	0.43
20	A	1215	1104	0.32
21	A	1164	1057	3.76
22	A	1161	1055	5.76
23	A	1117	1015	0.04
24	A	1115	1013	2.42
25	A	1105	1004	0.00
26	A	1070	972	0.01
27	A	1059	962	0.04
28	A	1013	920	0.99
29	A	951	864	0.02
30	A	838	762	2.77
31	A	816	741	79.61
32	A	753	684	11.13
33	A	675	614	0.06
34	A	559	508	0.78
35	A	517	470	10.04
36	A	452	411	0.00
37	A	366	333	0.38
38	A	227	206	2.56
39	A	6	6	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.903	0.000	-0.011
C2	0.191	-1.190	-0.008
C3	-1.191	-1.193	0.002
C4	-1.889	-0.000	0.008
C5	-1.191	1.193	0.002
C6	0.191	1.190	-0.008
C7	2.411	0.000	0.009
H8	0.722	-2.125	-0.016
H9	-1.721	-2.126	0.002
H10	-2.962	-0.000	0.013
H11	-1.722	2.126	0.002
H12	0.721	2.125	-0.016
H13	2.784	-0.009	1.028
H14	2.810	-0.872	-0.494
H15	2.810	0.881	-0.478

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3867	2.4099	2.7918	2.4099	1.3866	1.5085	2.1326	3.3778	3.8652	3.3777	2.1325	2.1488	2.1519	2.1519
C2	1.3867		1.3822	2.3964	2.7546	2.3800	2.5189	1.0747	2.1296	3.3704	3.8283	3.3569	3.0314	2.6825	3.3714
C3	2.4099	1.3822		1.3819	2.3853	2.7546	3.7946	2.1275	1.0738	2.1353	3.3610	3.8292	4.2721	4.0444	4.5318
C4	2.7918	2.3964	1.3819		1.3817	2.3964	4.3001	3.3657	2.1329	1.0733	2.1327	3.3657	4.7826	4.8054	4.8055
C5	2.4099	2.7546	2.3853	1.3817		1.3823	3.7948	3.8292	3.3610	2.1352	1.0738	2.1276	4.2776	4.5296	4.0421
C6	1.3866	2.3800	2.7546	2.3964	1.3823		2.5191	3.3569	3.8283	3.3705	2.1297	1.0747	3.0389	3.3684	2.6788
C7	1.5085	2.5189	3.7946	4.3001	3.7948	2.5191		2.7148	4.6476	5.3735	4.6479	2.7153	1.0850	1.0825	1.0825
H8	2.1326	1.0747	2.1275	3.3657	3.8292	3.3569	2.7148		2.4429	4.2525	4.9030	4.2495	3.1334	2.4820	3.6888
H9	3.3778	2.1296	1.0738	2.1329	3.3610	3.8283	4.6476	2.4429		2.4617	4.2524	4.9030	5.0823	4.7281	5.4596
H10	3.8652	3.3704	2.1353	1.0733	2.1352	3.3705	5.3735	4.2525	2.4617		2.4617	4.2525	5.8348	5.8597	5.8598
H11	3.3777	3.8283	3.3610	2.1327	1.0738	2.1297	4.6479	4.9030	4.2524	2.4617		2.4430	5.0905	5.4563	4.7245
H12	2.1325	3.3569	3.8292	3.3657	2.1276	1.0747	2.7153	4.2495	4.9030	4.2525	2.4430		3.1466	3.6839	2.4750
H13	2.1488	3.0314	4.2721	4.7826	4.2776	3.0389	1.0850	3.1334	5.0823	5.8348	5.0905	3.1466		1.7496	1.7496
H14	2.1519	2.6825	4.0444	4.8054	4.5296	3.3684	1.0825	2.4820	4.7281	5.8597	5.4563	3.6839	1.7496		1.7523
H15	2.1519	3.3714	4.5318	4.8055	4.0421	2.6788	1.0825	3.6888	5.4596	5.8598	4.7245	2.4750	1.7496	1.7523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.995	C1	C2	H8	119.552
C1	C6	C5	120.994	C1	C6	H12	119.555
C1	C7	H13	110.841	C1	C7	H14	111.239
C1	C7	H15	111.242	C2	C1	C6	118.229
C2	C1	C7	120.867	C2	C3	C4	120.222
C2	C3	H9	119.719	C3	C2	H8	119.453
C3	C4	C5	119.338	C3	C4	H10	120.329
C4	C3	H9	120.060	C4	C5	C6	120.222
C4	C5	H11	120.062	C5	C4	H10	120.332
C5	C6	H12	119.451	C6	C1	C7	120.894
C6	C5	H11	119.716	H13	C7	H14	107.641
H13	C7	H15	107.649	H14	C7	H15	108.068

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: HF/6-311+G(3df,2p)

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	0.429
2	C	-0.282
3	C	-0.209
4	C	-0.052
5	C	-0.210
6	C	-0.288
7	C	-0.332
8	H	0.102
9	H	0.117
10	H	0.117
11	H	0.117
12	H	0.102
13	H	0.153
14	H	0.119
15	H	0.118

	x	y	z	Total
	0.391	-0.001	0.032	0.393
CHELPG
AIM
ESP

	x	y	z
x	14.344	-0.001	0.014
y	-0.001	12.605	0.000
z	0.014	0.000	7.821

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)