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	hartrees
Energy at 0K	-268.864179
Energy at 298.15K	-268.872171
HF Energy	-268.236135
Nuclear repulsion energy	267.062352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3072	12.63
2	A'	3191	3047	4.15
3	A'	3175	3031	7.23
4	A'	3143	3001	16.51
5	A'	3078	2939	17.75
6	A'	1611	1538	3.26
7	A'	1588	1516	5.98
8	A'	1543	1473	11.12
9	A'	1488	1420	3.71
10	A'	1252	1196	0.21
11	A'	1227	1171	0.22
12	A'	1119	1069	7.54
13	A'	1061	1013	1.51
14	A'	1025	978	0.39
15	A'	925	883	0.00
16	A'	876	836	0.15
17	A'	795	759	0.40
18	A'	725	692	81.02
19	A'	667	637	1.01
20	A'	538	514	0.62
21	A'	466	445	8.72
22	A'	207	198	2.76
23	A"	3202	3057	27.55
24	A"	3175	3032	6.65
25	A"	3153	3011	10.71
26	A"	1609	1537	3.23
27	A"	1581	1509	6.81
28	A"	1498	1430	4.90
29	A"	1401	1338	0.39
30	A"	1322	1262	0.00
31	A"	1240	1184	0.08
32	A"	1133	1082	4.18
33	A"	1031	984	0.01
34	A"	921	880	0.00
35	A"	842	804	0.03
36	A"	659	629	0.09
37	A"	413	395	0.00
38	A"	348	332	0.36
39	A"	36	34	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.917	0.000
C2	0.006	0.197	1.212
C3	0.006	-1.209	1.215
C4	0.005	-1.916	0.000
C5	0.006	-1.209	-1.215
C6	0.006	0.197	-1.212
C7	-0.028	2.444	0.000
H8	0.011	0.740	2.156
H9	0.009	-1.748	2.159
H10	0.008	-3.003	0.000
H11	0.009	-1.748	-2.159
H12	0.011	0.740	-2.156
H13	-1.061	2.810	0.000
H14	0.477	2.840	0.888
H15	0.477	2.840	-0.888

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4094	2.4481	2.8327	2.4481	1.4094	1.5277	2.1631	3.4294	3.9194	3.4294	2.1631	2.1746	2.1699	2.1699
C2	1.4094		1.4057	2.4360	2.8047	2.4238	2.5531	1.0888	2.1633	3.4217	3.8918	3.4112	3.0719	2.7041	3.4083
C3	2.4481	1.4057		1.4061	2.4303	2.8047	3.8495	2.1634	1.0871	2.1670	3.4170	3.8935	4.3321	4.0891	4.5866
C4	2.8327	2.4360	1.4061		1.4061	2.4360	4.3602	3.4206	2.1656	1.0867	2.1656	3.4206	4.8451	4.8613	4.8613
C5	2.4481	2.8047	2.4303	1.4061		1.4057	3.8495	3.8935	3.4170	2.1670	1.0871	2.1634	4.3321	4.5866	4.0891
C6	1.4094	2.4238	2.8047	2.4360	1.4057		2.5531	3.4112	3.8918	3.4217	2.1633	1.0888	3.0719	3.4083	2.7041
C7	1.5277	2.5531	3.8495	4.3602	3.8495	2.5531		2.7485	4.7153	5.4469	4.7153	2.7485	1.0965	1.0957	1.0957
H8	2.1631	1.0888	2.1634	3.4206	3.8935	3.4112	2.7485		2.4875	4.3190	4.9805	4.3117	3.1759	2.4973	3.7274
H9	3.4294	2.1633	1.0871	2.1656	3.4170	3.8918	4.7153	2.4875		2.4973	4.3180	4.9805	5.1560	4.7836	5.5274
H10	3.9194	3.4217	2.1670	1.0867	2.1670	3.4217	5.4469	4.3190	2.4973		2.4973	4.3190	5.9105	5.9286	5.9286
H11	3.4294	3.8918	3.4170	2.1656	1.0871	2.1633	4.7153	4.9805	4.3180	2.4973		2.4875	5.1560	5.5274	4.7836
H12	2.1631	3.4112	3.8935	3.4206	2.1634	1.0888	2.7485	4.3117	4.9805	4.3190	2.4875		3.1759	3.7274	2.4973
H13	2.1746	3.0719	4.3321	4.8451	4.3321	3.0719	1.0965	3.1759	5.1560	5.9105	5.1560	3.1759		1.7766	1.7766
H14	2.1699	2.7041	4.0891	4.8613	4.5866	3.4083	1.0957	2.4973	4.7836	5.9286	5.5274	3.7274	1.7766		1.7760
H15	2.1699	3.4083	4.5866	4.8613	4.0891	2.7041	1.0957	3.7274	5.5274	5.9286	4.7836	2.4973	1.7766	1.7760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.833	C1	C2	H8	119.413
C1	C6	C5	120.833	C1	C6	H12	119.413
C1	C7	H13	110.857	C1	C7	H14	110.527
C1	C7	H15	110.527	C2	C1	C6	118.602
C2	C1	C7	120.688	C2	C3	C4	120.076
C2	C3	H9	119.876	C3	C2	H8	119.753
C3	C4	C5	119.581	C3	C4	H10	120.209
C4	C3	H9	120.048	C4	C5	C6	120.076
C4	C5	H11	120.048	C5	C4	H10	120.209
C5	C6	H12	119.753	C6	C1	C7	120.688
C6	C5	H11	119.876	H13	C7	H14	108.279
H13	C7	H15	108.279	H14	C7	H15	108.282

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: MP2=FULL/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: MP2=FULL/3-21G

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)