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	hartrees
Energy at 0K	-269.769567
Energy at 298.15K	-269.777715
HF Energy	-269.769567
Nuclear repulsion energy	269.162842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3122	9.73
2	A'	3217	3099	5.08
3	A'	3203	3086	5.76
4	A'	3128	3013	14.21
5	A'	3064	2951	17.16
6	A'	1659	1598	5.45
7	A'	1558	1501	17.37
8	A'	1553	1496	9.86
9	A'	1458	1404	8.13
10	A'	1252	1206	0.46
11	A'	1246	1200	0.21
12	A'	1103	1063	15.05
13	A'	1074	1034	2.57
14	A'	1048	1010	0.34
15	A'	1041	1003	0.10
16	A'	938	903	0.26
17	A'	815	785	0.93
18	A'	766	738	33.69
19	A'	738	711	55.61
20	A'	545	525	0.59
21	A'	480	463	11.70
22	A'	213	205	3.34
23	A"	3226	3107	24.20
24	A"	3204	3087	2.91
25	A"	3153	3037	9.76
26	A"	1643	1582	0.29
27	A"	1556	1499	17.81
28	A"	1507	1452	2.03
29	A"	1401	1350	0.05
30	A"	1348	1299	0.00
31	A"	1233	1188	0.13
32	A"	1139	1098	7.02
33	A"	1032	994	0.09
34	A"	1012	975	0.00
35	A"	878	846	0.01
36	A"	662	638	0.16
37	A"	424	409	0.00
38	A"	348	335	0.50
39	A"	32	30	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.910	0.000
C2	0.007	0.196	1.203
C3	0.007	-1.198	1.205
C4	0.006	-1.900	0.000
C5	0.007	-1.198	-1.205
C6	0.007	0.196	-1.203
C7	-0.026	2.420	0.000
H8	0.011	0.738	2.145
H9	0.010	-1.735	2.148
H10	0.009	-2.985	0.000
H11	0.010	-1.735	-2.148
H12	0.011	0.738	-2.145
H13	-1.063	2.782	0.000
H14	0.473	2.822	0.889
H15	0.473	2.822	-0.889

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3990	2.4279	2.8100	2.4279	1.3990	1.5103	2.1519	3.4072	3.8946	3.4072	2.1519	2.1550	2.1600	2.1600
C2	1.3990		1.3940	2.4171	2.7826	2.4065	2.5286	1.0863	2.1500	3.4009	3.8677	3.3917	3.0460	2.6855	3.3894
C3	2.4279	1.3940		1.3947	2.4100	2.7826	3.8132	2.1517	1.0851	2.1553	3.3955	3.8689	4.2935	4.0592	4.5563
C4	2.8100	2.4171	1.3947		1.3947	2.4171	4.3201	3.3998	2.1540	1.0846	2.1540	3.3998	4.8025	4.8277	4.8277
C5	2.4279	2.7826	2.4100	1.3947		1.3940	3.8132	3.8689	3.3955	2.1553	1.0851	2.1517	4.2935	4.5563	4.0592
C6	1.3990	2.4065	2.7826	2.4171	1.3940		2.5286	3.3917	3.8677	3.4009	2.1500	1.0863	3.0460	3.3894	2.6855
C7	1.5103	2.5286	3.8132	4.3201	3.8132	2.5286		2.7262	4.6775	5.4047	4.6775	2.7262	1.0981	1.0956	1.0956
H8	2.1519	1.0863	2.1517	3.3998	3.8689	3.3917	2.7262		2.4729	4.2962	4.9540	4.2899	3.1516	2.4773	3.7096
H9	3.4072	2.1500	1.0851	2.1540	3.3955	3.8677	4.6775	2.4729		2.4847	4.2954	4.9540	5.1156	4.7506	5.4956
H10	3.8946	3.4009	2.1553	1.0846	2.1553	3.4009	5.4047	4.2962	2.4847		2.4847	4.2962	5.8654	5.8928	5.8928
H11	3.4072	3.8677	3.3955	2.1540	1.0851	2.1500	4.6775	4.9540	4.2954	2.4847		2.4729	5.1156	5.4956	4.7506
H12	2.1519	3.3917	3.8689	3.3998	2.1517	1.0863	2.7262	4.2899	4.9540	4.2962	2.4729		3.1516	3.7096	2.4773
H13	2.1550	3.0460	4.2935	4.8025	4.2935	3.0460	1.0981	3.1516	5.1156	5.8654	5.1156	3.1516		1.7747	1.7747
H14	2.1600	2.6855	4.0592	4.8277	4.5563	3.3894	1.0956	2.4773	4.7506	5.8928	5.4956	3.7096	1.7747		1.7772
H15	2.1600	3.3894	4.5563	4.8277	4.0592	2.6855	1.0956	3.7096	5.4956	5.8928	4.7506	2.4773	1.7747	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.747	C1	C2	H8	119.428
C1	C6	C5	120.747	C1	C6	H12	119.428
C1	C7	H13	110.415	C1	C7	H14	110.965
C1	C7	H15	110.965	C2	C1	C6	118.651
C2	C1	C7	120.670	C2	C3	C4	120.161
C2	C3	H9	119.759	C3	C2	H8	119.825
C3	C4	C5	119.532	C3	C4	H10	120.234
C4	C3	H9	120.080	C4	C5	C6	120.161
C4	C5	H11	120.080	C5	C4	H10	120.234
C5	C6	H12	119.825	C6	C1	C7	120.670
C6	C5	H11	119.759	H13	C7	H14	107.995
H13	C7	H15	107.995	H14	C7	H15	108.396

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: HSEh1PBE/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: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)