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	hartrees
Energy at 0K	-271.471298
Energy at 298.15K	-271.479351
HF Energy	-271.471298
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3078	18.60
2	A'	3223	3057	6.98
3	A'	3208	3042	10.03
4	A'	3139	2978	19.88
5	A'	3071	2913	28.45
6	A'	1702	1614	6.52
7	A'	1566	1486	14.26
8	A'	1530	1452	6.90
9	A'	1451	1376	0.56
10	A'	1256	1191	0.57
11	A'	1231	1167	0.26
12	A'	1082	1026	9.06
13	A'	1073	1018	2.71
14	A'	1026	973	0.10
15	A'	1010	958	0.02
16	A'	923	875	0.54
17	A'	811	769	0.61
18	A'	752	713	42.66
19	A'	718	681	19.14
20	A'	533	506	0.64
21	A'	479	454	6.44
22	A'	210	199	2.12
23	A"	3232	3065	41.43
24	A"	3209	3044	7.30
25	A"	3162	2999	16.25
26	A"	1678	1591	0.44
27	A"	1537	1458	13.59
28	A"	1502	1424	0.05
29	A"	1378	1307	0.02
30	A"	1353	1283	0.06
31	A"	1201	1139	0.11
32	A"	1133	1075	5.26
33	A"	1024	971	0.00
34	A"	988	937	0.00
35	A"	872	827	0.01
36	A"	640	607	0.09
37	A"	419	398	0.00
38	A"	350	332	0.24
39	A"	41	39	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.910	0.000
C2	0.007	0.194	1.199
C3	0.007	-1.197	1.202
C4	0.006	-1.899	0.000
C5	0.007	-1.197	-1.202
C6	0.007	0.194	-1.199
C7	-0.028	2.419	0.000
H8	0.012	0.734	2.142
H9	0.012	-1.735	2.146
H10	0.009	-2.985	0.000
H11	0.012	-1.735	-2.146
H12	0.012	0.734	-2.142
H13	-1.060	2.789	0.000
H14	0.467	2.829	0.886
H15	0.467	2.829	-0.886

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3963	2.4261	2.8090	2.4261	1.3963	1.5090	2.1496	3.4057	3.8949	3.4057	2.1496	2.1590	2.1640	2.1640
C2	1.3963		1.3913	2.4115	2.7742	2.3971	2.5276	1.0874	2.1484	3.3970	3.8603	3.3843	3.0515	2.6937	3.3914
C3	2.4261	1.3913		1.3913	2.4032	2.7742	3.8109	2.1482	1.0861	2.1536	3.3900	3.8616	4.2984	4.0654	4.5589
C4	2.8090	2.4115	1.3913		1.3913	2.4115	4.3178	3.3942	2.1519	1.0859	2.1519	3.3942	4.8077	4.8325	4.8325
C5	2.4261	2.7742	2.4032	1.3913		1.3913	3.8109	3.8616	3.3900	2.1536	1.0861	2.1482	4.2984	4.5589	4.0654
C6	1.3963	2.3971	2.7742	2.4115	1.3913		2.5276	3.3843	3.8603	3.3970	2.1484	1.0874	3.0515	3.3914	2.6937
C7	1.5090	2.5276	3.8109	4.3178	3.8109	2.5276		2.7259	4.6751	5.4037	4.6751	2.7259	1.0966	1.0945	1.0945
H8	2.1496	1.0874	2.1482	3.3942	3.8616	3.3843	2.7259		2.4684	4.2915	4.9477	4.2848	3.1565	2.4857	3.7104
H9	3.4057	2.1484	1.0861	2.1519	3.3900	3.8603	4.6751	2.4684		2.4832	4.2912	4.9477	5.1202	4.7566	5.4978
H10	3.8949	3.3970	2.1536	1.0859	2.1536	3.3970	5.4037	4.2915	2.4832		2.4832	4.2915	5.8720	5.8990	5.8990
H11	3.4057	3.8603	3.3900	2.1519	1.0861	2.1484	4.6751	4.9477	4.2912	2.4832		2.4684	5.1202	5.4978	4.7566
H12	2.1496	3.3843	3.8616	3.3942	2.1482	1.0874	2.7259	4.2848	4.9477	4.2915	2.4684		3.1565	3.7104	2.4857
H13	2.1590	3.0515	4.2984	4.8077	4.2984	3.0515	1.0966	3.1565	5.1202	5.8720	5.1202	3.1565		1.7659	1.7659
H14	2.1640	2.6937	4.0654	4.8325	4.5589	3.3914	1.0945	2.4857	4.7566	5.8990	5.4978	3.7104	1.7659		1.7711
H15	2.1640	3.3914	4.5589	4.8325	4.0654	2.6937	1.0945	3.7104	5.4978	5.8990	4.7566	2.4857	1.7659	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.993	C1	C2	H8	119.360
C1	C6	C5	120.993	C1	C6	H12	119.360
C1	C7	H13	110.918	C1	C7	H14	111.449
C1	C7	H15	111.449	C2	C1	C6	118.267
C2	C1	C7	120.863	C2	C3	C4	120.144
C2	C3	H9	119.765	C3	C2	H8	119.647
C3	C4	C5	119.460	C3	C4	H10	120.270
C4	C3	H9	120.091	C4	C5	C6	120.144
C4	C5	H11	120.091	C5	C4	H10	120.270
C5	C6	H12	119.647	C6	C1	C7	120.863
C6	C5	H11	119.765	H13	C7	H14	107.409
H13	C7	H15	107.409	H14	C7	H15	108.013

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: wB97X-D/6-31G*

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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Number	Element	Mulliken
1	C	0.143
2	C	-0.207
3	C	-0.163
4	C	-0.171
5	C	-0.163
6	C	-0.207
7	C	-0.572
8	H	0.156
9	H	0.164
10	H	0.163
11	H	0.164
12	H	0.156
13	H	0.186
14	H	0.176
15	H	0.176

	x	y	z	Total
	-0.043	0.322	0.000	0.325
CHELPG
AIM
ESP

	x	y	z
x	4.582	-0.092	0.000
y	-0.092	13.258	0.000
z	0.000	0.000	11.596

<r²>	200.242
(<r²>)^1/2	14.151

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)