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	hartrees
Energy at 0K	-271.482511
Energy at 298.15K	-271.490475
Nuclear repulsion energy	268.866210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3088	14.71
2	A'	3196	3068	6.40
3	A'	3181	3054	9.45
4	A'	3113	2989	16.13
5	A'	3045	2923	30.30
6	A'	1667	1601	9.14
7	A'	1535	1474	13.86
8	A'	1489	1429	8.04
9	A'	1413	1356	1.55
10	A'	1238	1189	0.76
11	A'	1205	1157	0.42
12	A'	1057	1015	4.13
13	A'	1057	1015	8.98
14	A'	1014	973	0.08
15	A'	999	959	0.03
16	A'	910	874	0.55
17	A'	802	770	0.82
18	A'	740	711	63.53
19	A'	707	678	22.04
20	A'	526	505	0.61
21	A'	472	453	9.80
22	A'	209	200	2.56
23	A"	3204	3076	36.42
24	A"	3183	3056	6.50
25	A"	3139	3014	14.93
26	A"	1645	1579	0.23
27	A"	1503	1443	13.39
28	A"	1470	1412	0.46
29	A"	1373	1318	0.01
30	A"	1345	1291	0.01
31	A"	1182	1135	0.03
32	A"	1114	1070	7.04
33	A"	1000	960	0.06
34	A"	979	940	0.00
35	A"	855	821	0.02
36	A"	631	606	0.10
37	A"	412	396	0.01
38	A"	341	328	0.36
39	A"	22	21	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.915	0.000
C2	0.008	0.195	1.201
C3	0.008	-1.200	1.204
C4	0.007	-1.904	0.000
C5	0.008	-1.200	-1.204
C6	0.008	0.195	-1.201
C7	-0.030	2.421	0.000
H8	0.012	0.734	2.146
H9	0.012	-1.737	2.149
H10	0.010	-2.990	0.000
H11	0.012	-1.737	-2.149
H12	0.012	0.734	-2.146
H13	-1.064	2.790	0.000
H14	0.463	2.834	0.885
H15	0.463	2.834	-0.885

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4005	2.4336	2.8186	2.4336	1.4005	1.5070	2.1539	3.4135	3.9051	3.4135	2.1539	2.1582	2.1623	2.1623
C2	1.4005		1.3949	2.4183	2.7810	2.4029	2.5301	1.0880	2.1521	3.4043	3.8679	3.3909	3.0538	2.6960	3.3947
C3	2.4336	1.3949		1.3950	2.4089	2.7810	3.8165	2.1513	1.0869	2.1578	3.3965	3.8690	4.3033	4.0715	4.5654
C4	2.8186	2.4183	1.3950		1.3950	2.4183	4.3253	3.4009	2.1558	1.0865	2.1558	3.4009	4.8143	4.8408	4.8408
C5	2.4336	2.7810	2.4089	1.3950		1.3949	3.8165	3.8690	3.3965	2.1578	1.0869	2.1513	4.3033	4.5654	4.0715
C6	1.4005	2.4029	2.7810	2.4183	1.3949		2.5301	3.3909	3.8679	3.4043	2.1521	1.0880	3.0538	3.3947	2.6960
C7	1.5070	2.5301	3.8165	4.3253	3.8165	2.5301		2.7304	4.6812	5.4118	4.6812	2.7304	1.0971	1.0943	1.0943
H8	2.1539	1.0880	2.1513	3.4009	3.8690	3.3909	2.7304		2.4714	4.2987	4.9558	4.2927	3.1607	2.4899	3.7151
H9	3.4135	2.1521	1.0869	2.1558	3.3965	3.8679	4.6812	2.4714		2.4880	4.2986	4.9558	5.1256	4.7634	5.5048
H10	3.9051	3.4043	2.1578	1.0865	2.1578	3.4043	5.4118	4.2987	2.4880		2.4880	4.2987	5.8791	5.9081	5.9081
H11	3.4135	3.8679	3.3965	2.1558	1.0869	2.1521	4.6812	4.9558	4.2986	2.4880		2.4714	5.1256	5.5048	4.7634
H12	2.1539	3.3909	3.8690	3.4009	2.1513	1.0880	2.7304	4.2927	4.9558	4.2987	2.4714		3.1607	3.7151	2.4899
H13	2.1582	3.0538	4.3033	4.8143	4.3033	3.0538	1.0971	3.1607	5.1256	5.8791	5.1256	3.1607		1.7655	1.7655
H14	2.1623	2.6960	4.0715	4.8408	4.5654	3.3947	1.0943	2.4899	4.7634	5.9081	5.5048	3.7151	1.7655		1.7709
H15	2.1623	3.3947	4.5654	4.8408	4.0715	2.6960	1.0943	3.7151	5.5048	5.9081	4.7634	2.4899	1.7655	1.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.049	C1	C2	H8	119.361
C1	C6	C5	121.049	C1	C6	H12	119.361
C1	C7	H13	110.968	C1	C7	H14	111.470
C1	C7	H15	111.470	C2	C1	C6	118.149
C2	C1	C7	120.920	C2	C3	C4	120.179
C2	C3	H9	119.743	C3	C2	H8	119.590
C3	C4	C5	119.395	C3	C4	H10	120.302
C4	C3	H9	120.078	C4	C5	C6	120.179
C4	C5	H11	120.078	C5	C4	H10	120.302
C5	C6	H12	119.590	C6	C1	C7	120.920
C6	C5	H11	119.743	H13	C7	H14	107.349
H13	C7	H15	107.349	H14	C7	H15	108.036

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: B3PW91/6-31+G**

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	0.434
2	C	-0.291
3	C	-0.107
4	C	-0.144
5	C	-0.107
6	C	-0.291
7	C	-0.744
8	H	0.143
9	H	0.149
10	H	0.148
11	H	0.149
12	H	0.143
13	H	0.182
14	H	0.168
15	H	0.168

	x	y	z	Total
	-0.048	0.420	0.000	0.423
CHELPG
AIM
ESP

	x	y	z
x	7.273	-0.105	0.000
y	-0.105	14.655	0.000
z	0.000	0.000	12.836

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)