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	hartrees
Energy at 0K	-271.381892
Energy at 298.15K
HF Energy	-271.381892
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3085	25.81
2	A'	3125	3064	13.04
3	A'	3110	3049	12.59
4	A'	3044	2984	26.40
5	A'	2982	2923	37.90
6	A'	1628	1596	6.08
7	A'	1515	1485	10.75
8	A'	1490	1461	4.97
9	A'	1410	1382	0.01
10	A'	1215	1191	1.57
11	A'	1193	1169	0.22
12	A'	1050	1029	9.69
13	A'	1039	1019	2.03
14	A'	999	980	0.05
15	A'	954	935	0.05
16	A'	875	858	0.44
17	A'	788	772	0.60
18	A'	720	706	37.73
19	A'	690	676	14.41
20	A'	519	509	0.58
21	A'	461	452	5.53
22	A'	201	197	1.82
23	A"	3134	3072	63.82
24	A"	3112	3051	8.96
25	A"	3071	3011	19.75
26	A"	1607	1575	0.19
27	A"	1499	1470	9.89
28	A"	1459	1430	0.27
29	A"	1356	1329	0.02
30	A"	1332	1306	0.08
31	A"	1171	1148	0.06
32	A"	1101	1079	4.19
33	A"	994	974	0.00
34	A"	926	908	0.00
35	A"	828	812	0.01
36	A"	625	613	0.07
37	A"	402	394	0.00
38	A"	338	332	0.26
39	A"	31i	31i	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.917	0.000
C2	0.008	0.196	1.207
C3	0.008	-1.204	1.210
C4	0.007	-1.911	0.000
C5	0.008	-1.204	-1.210
C6	0.008	0.196	-1.207
C7	-0.030	2.430	0.000
H8	0.012	0.740	2.155
H9	0.013	-1.744	2.159
H10	0.011	-3.002	0.000
H11	0.013	-1.744	-2.159
H12	0.012	0.740	-2.155
H13	-1.067	2.803	0.000
H14	0.465	2.844	0.890
H15	0.465	2.844	-0.890

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4063	2.4428	2.8281	2.4428	1.4063	1.5132	2.1619	3.4271	3.9192	3.4271	2.1619	2.1693	2.1715	2.1715
C2	1.4063		1.4005	2.4281	2.7939	2.4144	2.5397	1.0924	2.1611	3.4181	3.8852	3.4055	3.0676	2.7057	3.4087
C3	2.4428	1.4005		1.4012	2.4205	2.7939	3.8311	2.1615	1.0914	2.1668	3.4121	3.8862	4.3222	4.0867	4.5837
C4	2.8281	2.4281	1.4012		1.4012	2.4281	4.3411	3.4158	2.1652	1.0910	2.1652	3.4158	4.8347	4.8588	4.8588
C5	2.4428	2.7939	2.4205	1.4012		1.4005	3.8311	3.8862	3.4121	2.1668	1.0914	2.1615	4.3222	4.5837	4.0867
C6	1.4063	2.4144	2.7939	2.4281	1.4005		2.5397	3.4055	3.8852	3.4181	2.1611	1.0924	3.0676	3.4087	2.7057
C7	1.5132	2.5397	3.8311	4.3411	3.8311	2.5397		2.7389	4.6998	5.4321	4.6998	2.7389	1.1024	1.0994	1.0994
H8	2.1619	1.0924	2.1615	3.4158	3.8862	3.4055	2.7389		2.4841	4.3176	4.9776	4.3092	3.1724	2.4964	3.7287
H9	3.4271	2.1611	1.0914	2.1652	3.4121	3.8852	4.6998	2.4841		2.4984	4.3177	4.9776	5.1484	4.7818	5.5273
H10	3.9192	3.4181	2.1668	1.0910	2.1668	3.4181	5.4321	4.3176	2.4984		2.4984	4.3176	5.9041	5.9304	5.9304
H11	3.4271	3.8852	3.4121	2.1652	1.0914	2.1611	4.6998	4.9776	4.3177	2.4984		2.4841	5.1484	5.5273	4.7818
H12	2.1619	3.4055	3.8862	3.4158	2.1615	1.0924	2.7389	4.3092	4.9776	4.3176	2.4841		3.1724	3.7287	2.4964
H13	2.1693	3.0676	4.3222	4.8347	4.3222	3.0676	1.1024	3.1724	5.1484	5.9041	5.1484	3.1724		1.7729	1.7729
H14	2.1715	2.7057	4.0867	4.8588	4.5837	3.4087	1.0994	2.4964	4.7818	5.9304	5.5273	3.7287	1.7729		1.7802
H15	2.1715	3.4087	4.5837	4.8588	4.0867	2.7057	1.0994	3.7287	5.5273	5.9304	4.7818	2.4964	1.7729	1.7802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.016	C1	C2	H8	119.282
C1	C6	C5	121.016	C1	C6	H12	119.282
C1	C7	H13	111.084	C1	C7	H14	111.495
C1	C7	H15	111.495	C2	C1	C6	118.227
C2	C1	C7	120.882	C2	C3	C4	120.138
C2	C3	H9	119.783	C3	C2	H8	119.702
C3	C4	C5	119.464	C3	C4	H10	120.268
C4	C3	H9	120.078	C4	C5	C6	120.138
C4	C5	H11	120.078	C5	C4	H10	120.268
C5	C6	H12	119.702	C6	C1	C7	120.882
C6	C5	H11	119.783	H13	C7	H14	107.254
H13	C7	H15	107.254	H14	C7	H15	108.047

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: B97D3/6-31G*

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	0.169
2	C	-0.179
3	C	-0.133
4	C	-0.137
5	C	-0.133
6	C	-0.179
7	C	-0.541
8	H	0.124
9	H	0.131
10	H	0.131
11	H	0.131
12	H	0.124
13	H	0.170
14	H	0.161
15	H	0.161

	x	y	z	Total
	-0.043	0.336	0.000	0.339
CHELPG
AIM
ESP

	x	y	z
x	4.637	-0.108	0.000
y	-0.108	13.857	0.000
z	0.000	0.000	11.931

<r²>	202.372
(<r²>)^1/2	14.226

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)