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	hartrees
Energy at 0K	-271.530266
Energy at 298.15K	-271.538343
Nuclear repulsion energy	269.043589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3227	3093	12.51
2	A	3215	3081	31.01
3	A	3206	3072	5.58
4	A	3193	3060	6.06
5	A	3191	3058	7.93
6	A	3152	3020	14.69
7	A	3122	2991	13.71
8	A	3053	2926	28.69
9	A	1678	1608	9.90
10	A	1654	1585	0.24
11	A	1532	1468	14.39
12	A	1494	1432	12.41
13	A	1464	1403	6.48
14	A	1460	1399	1.12
15	A	1396	1338	1.25
16	A	1377	1320	0.27
17	A	1336	1280	0.25
18	A	1245	1193	0.45
19	A	1199	1149	0.36
20	A	1174	1125	0.03
21	A	1113	1067	6.78
22	A	1060	1016	3.86
23	A	1050	1006	3.23
24	A	1015	973	0.64
25	A	995	954	2.13
26	A	994	952	0.02
27	A	983	942	0.00
28	A	908	870	0.36
29	A	854	819	0.00
30	A	806	772	0.39
31	A	738	707	56.76
32	A	708	679	21.02
33	A	631	604	0.09
34	A	526	504	0.40
35	A	477	457	9.59
36	A	413	396	0.01
37	A	342	328	0.46
38	A	212	203	2.08
39	A	56	54	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-0.914	0.006	-0.000
C2	-0.191	1.202	-0.000
C3	1.204	1.201	0.000
C4	1.902	-0.004	0.000
C5	1.193	-1.206	-0.000
C6	-0.199	-1.198	-0.000
C7	-2.418	0.003	0.000
H8	-0.728	2.151	-0.001
H9	1.746	2.146	0.000
H10	2.991	-0.009	0.001
H11	1.729	-2.155	-0.000
H12	-0.743	-2.144	-0.000
H13	-2.812	-0.515	0.885
H14	-2.819	1.023	-0.001
H15	-2.814	-0.517	-0.883

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3974	2.4314	2.8159	2.4310	1.4005	1.5038	2.1534	3.4137	3.9051	3.4141	2.1569	2.1582	2.1587	2.1588
C2	1.3974		1.3951	2.4159	2.7778	2.4002	2.5289	1.0904	2.1548	3.4051	3.8675	3.3912	3.2559	2.6332	3.2571
C3	2.4314	1.3951		1.3925	2.4066	2.7788	3.8145	2.1530	1.0897	2.1581	3.3963	3.8696	4.4558	4.0261	4.4571
C4	2.8159	2.4159	1.3925		1.3951	2.4164	4.3196	3.4004	2.1559	1.0893	2.1575	3.4015	4.8234	4.8306	4.8244
C5	2.4310	2.7778	2.4066	1.3951		1.3922	3.8079	3.8682	3.3972	2.1600	1.0897	2.1508	4.1598	4.5891	4.1601
C6	1.4005	2.4002	2.7788	2.4164	1.3922		2.5229	3.3910	3.8684	3.4045	2.1525	1.0908	2.8423	3.4340	2.8422
C7	1.5038	2.5289	3.8145	4.3196	3.8079	2.5229		2.7335	4.6827	5.4089	4.6747	2.7232	1.0984	1.0956	1.0984
H8	2.1534	1.0904	2.1530	3.4004	3.8682	3.3910	2.7335		2.4737	4.3010	4.9579	4.2954	3.4983	2.3758	3.4995
H9	3.4137	2.1548	1.0897	2.1559	3.3972	3.8684	4.6827	2.4737		2.4889	4.3009	4.9593	5.3514	4.7004	5.3531
H10	3.9051	3.4051	2.1581	1.0893	2.1600	3.4045	5.4089	4.3010	2.4889		2.4894	4.3008	5.8920	5.9004	5.8932
H11	3.4141	3.8675	3.3963	2.1575	1.0897	2.1525	4.6747	4.9579	4.3009	2.4894		2.4716	4.9088	5.5477	4.9088
H12	2.1569	3.3912	3.8696	3.4015	2.1508	1.0908	2.7232	4.2954	4.9593	4.3008	2.4716		2.7788	3.7864	2.7777
H13	2.1582	3.2559	4.4558	4.8234	4.1598	2.8423	1.0984	3.4983	5.3514	5.8920	4.9088	2.7788		1.7744	1.7681
H14	2.1587	2.6332	4.0261	4.8306	4.5891	3.4340	1.0956	2.3758	4.7004	5.9004	5.5477	3.7864	1.7744		1.7744
H15	2.1588	3.2571	4.4571	4.8244	4.1601	2.8422	1.0984	3.4995	5.3531	5.8932	4.9088	2.7777	1.7681	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.080	C1	C2	H8	119.377
C1	C6	C5	121.026	C1	C6	H12	119.424
C1	C7	H13	111.114	C1	C7	H14	111.323
C1	C7	H15	111.158	C2	C1	C6	118.157
C2	C1	C7	121.267	C2	C3	C4	120.149
C2	C3	H9	119.761	C3	C2	H8	119.543
C3	C4	C5	119.387	C3	C4	H10	120.335
C4	C3	H9	120.090	C4	C5	C6	120.200
C4	C5	H11	120.011	C5	C4	H10	120.278
C5	C6	H12	119.550	C6	C1	C7	120.575
C6	C5	H11	119.789	H13	C7	H14	107.941
H13	C7	H15	107.187	H14	C7	H15	107.941

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.665
2	C	0.855
3	C	0.266
4	C	0.400
5	C	0.298
6	C	0.690
7	C	0.261
8	H	-0.728
9	H	-0.586
10	H	-0.565
11	H	-0.594
12	H	-0.743
13	H	0.026
14	H	-0.270
15	H	0.025

	x	y	z	Total
	-0.416	-0.039	0.001	0.418
CHELPG
AIM
ESP

	x	y	z
x	15.411	0.067	0.000
y	0.067	13.318	0.000
z	0.000	0.000	7.959

<r²>	201.183
(<r²>)^1/2	14.184

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)