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	hartrees
Energy at 0K	-270.718917
Energy at 298.15K	-270.726600
HF Energy	-269.784635
Nuclear repulsion energy	268.436294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3066	15.73
2	A'	3206	3046	4.83
3	A'	3190	3031	8.44
4	A'	3151	2994	16.01
5	A'	3072	2919	24.48
6	A'	1660	1577	4.83
7	A'	1536	1459	16.20
8	A'	1524	1448	9.21
9	A'	1447	1375	2.05
10	A'	1251	1189	0.14
11	A'	1214	1154	0.13
12	A'	1058	1006	6.19
13	A'	1054	1002	3.38
14	A'	1013	963	0.10
15	A'	858	815	0.02
16	A'	836	795	0.12
17	A'	802	762	0.32
18	A'	708	673	90.22
19	A'	524	498	0.69
20	A'	442	420	8.51
21	A'	401	381	0.06
22	A'	203	193	2.75
23	A"	3214	3054	34.42
24	A"	3192	3033	7.36
25	A"	3170	3012	12.89
26	A"	1637	1556	0.04
27	A"	1534	1458	15.05
28	A"	1483	1409	2.60
29	A"	1448	1376	0.18
30	A"	1351	1284	0.10
31	A"	1193	1133	0.04
32	A"	1119	1064	5.88
33	A"	1014	964	0.09
34	A"	853	811	0.00
35	A"	814	773	0.03
36	A"	630	598	0.09
37	A"	391	372	0.01
38	A"	341	324	0.30
39	A"	61	58	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.916	0.000
C2	0.007	0.197	1.205
C3	0.007	-1.201	1.208
C4	0.008	-1.906	0.000
C5	0.007	-1.201	-1.208
C6	0.007	0.197	-1.205
C7	-0.031	2.423	0.000
H8	0.010	0.738	2.150
H9	0.012	-1.739	2.153
H10	0.011	-2.993	0.000
H11	0.012	-1.739	-2.153
H12	0.010	0.738	-2.150
H13	-1.063	2.788	0.000
H14	0.464	2.831	0.885
H15	0.464	2.831	-0.885

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4032	2.4380	2.8222	2.4380	1.4032	1.5072	2.1576	3.4188	3.9091	3.4188	2.1576	2.1565	2.1585	2.1585
C2	1.4032		1.3985	2.4241	2.7894	2.4102	2.5313	1.0888	2.1562	3.4103	3.8768	3.3986	3.0515	2.6924	3.3932
C3	2.4380	1.3985		1.3989	2.4168	2.7894	3.8205	2.1557	1.0874	2.1611	3.4046	3.8782	4.3039	4.0712	4.5663
C4	2.8222	2.4241	1.3989		1.3989	2.4241	4.3291	3.4078	2.1599	1.0869	2.1599	3.4078	4.8150	4.8408	4.8408
C5	2.4380	2.7894	2.4168	1.3989		1.3985	3.8205	3.8782	3.4046	2.1611	1.0874	2.1557	4.3039	4.5663	4.0712
C6	1.4032	2.4102	2.7894	2.4241	1.3985		2.5313	3.3986	3.8768	3.4103	2.1562	1.0888	3.0515	3.3932	2.6924
C7	1.5072	2.5313	3.8205	4.3291	3.8205	2.5313		2.7322	4.6864	5.4161	4.6864	2.7322	1.0951	1.0928	1.0928
H8	2.1576	1.0888	2.1557	3.4078	3.8782	3.3986	2.7322		2.4769	4.3060	4.9656	4.3005	3.1591	2.4881	3.7148
H9	3.4188	2.1562	1.0874	2.1599	3.4046	3.8768	4.6864	2.4769		2.4918	4.3069	4.9656	5.1275	4.7648	5.5067
H10	3.9091	3.4103	2.1611	1.0869	2.1611	3.4103	5.4161	4.3060	2.4918		2.4918	4.3060	5.8802	5.9085	5.9085
H11	3.4188	3.8768	3.4046	2.1599	1.0874	2.1562	4.6864	4.9656	4.3069	2.4918		2.4769	5.1275	5.5067	4.7648
H12	2.1576	3.3986	3.8782	3.4078	2.1557	1.0888	2.7322	4.3005	4.9656	4.3060	2.4769		3.1591	3.7148	2.4881
H13	2.1565	3.0515	4.3039	4.8150	4.3039	3.0515	1.0951	3.1591	5.1275	5.8802	5.1275	3.1591		1.7654	1.7654
H14	2.1585	2.6924	4.0712	4.8408	4.5663	3.3932	1.0928	2.4881	4.7648	5.9085	5.5067	3.7148	1.7654		1.7693
H15	2.1585	3.3932	4.5663	4.8408	4.0712	2.6924	1.0928	3.7148	5.5067	5.9085	4.7648	2.4881	1.7654	1.7693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.953	C1	C2	H8	119.420
C1	C6	C5	120.953	C1	C6	H12	119.420
C1	C7	H13	110.933	C1	C7	H14	111.232
C1	C7	H15	111.232	C2	C1	C6	118.365
C2	C1	C7	120.807	C2	C3	C4	120.117
C2	C3	H9	119.783	C3	C2	H8	119.627
C3	C4	C5	119.496	C3	C4	H10	120.252
C4	C3	H9	120.099	C4	C5	C6	120.117
C4	C5	H11	120.099	C5	C4	H10	120.252
C5	C6	H12	119.627	C6	C1	C7	120.807
C6	C5	H11	119.783	H13	C7	H14	107.590
H13	C7	H15	107.590	H14	C7	H15	108.098

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: MP2/6-311G*

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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All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: MP2/6-311G*

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)