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	hartrees
Energy at 0K	-271.440838
Energy at 298.15K	-271.448635
Nuclear repulsion energy	267.309133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	3099	18.61
2	A'	3094	3077	8.91
3	A'	3080	3063	10.35
4	A'	3006	2989	21.06
5	A'	2952	2936	30.46
6	A'	1582	1573	6.11
7	A'	1483	1475	11.31
8	A'	1452	1444	3.74
9	A'	1373	1366	0.03
10	A'	1191	1184	2.13
11	A'	1175	1168	0.22
12	A'	1032	1026	8.21
13	A'	1021	1015	1.54
14	A'	986	980	0.04
15	A'	944	939	0.09
16	A'	874	869	0.29
17	A'	773	769	0.75
18	A'	728	724	31.92
19	A'	692	688	9.18
20	A'	512	509	0.53
21	A'	464	461	4.01
22	A'	205	203	1.30
23	A"	3102	3085	46.79
24	A"	3082	3065	6.34
25	A"	3034	3017	16.29
26	A"	1563	1555	0.21
27	A"	1463	1455	9.54
28	A"	1425	1417	0.24
29	A"	1314	1307	0.00
30	A"	1303	1296	0.18
31	A"	1154	1148	0.06
32	A"	1082	1076	3.43
33	A"	973	968	0.01
34	A"	908	903	0.00
35	A"	836	832	0.01
36	A"	616	613	0.06
37	A"	400	398	0.00
38	A"	332	330	0.19
39	A"	18	18	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.918	0.000
C2	0.007	0.195	1.209
C3	0.007	-1.207	1.211
C4	0.006	-1.915	0.000
C5	0.007	-1.207	-1.211
C6	0.007	0.195	-1.209
C7	-0.027	2.437	0.000
H8	0.012	0.738	2.157
H9	0.012	-1.747	2.161
H10	0.010	-3.006	0.000
H11	0.012	-1.747	-2.161
H12	0.012	0.738	-2.157
H13	-1.064	2.817	0.000
H14	0.470	2.851	0.891
H15	0.470	2.851	-0.891

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4082	2.4463	2.8327	2.4463	1.4082	1.5195	2.1648	3.4309	3.9243	3.4309	2.1648	2.1784	2.1784	2.1784
C2	1.4082		1.4024	2.4315	2.7970	2.4172	2.5472	1.0931	2.1630	3.4220	3.8891	3.4094	3.0791	2.7139	3.4167
C3	2.4463	1.4024		1.4029	2.4229	2.7970	3.8406	2.1632	1.0921	2.1689	3.4153	3.8901	4.3368	4.0965	4.5935
C4	2.8327	2.4315	1.4029		1.4029	2.4315	4.3520	3.4193	2.1675	1.0917	2.1675	3.4193	4.8510	4.8698	4.8698
C5	2.4463	2.7970	2.4229	1.4029		1.4024	3.8406	3.8901	3.4153	2.1689	1.0921	2.1632	4.3368	4.5935	4.0965
C6	1.4082	2.4172	2.7970	2.4315	1.4024		2.5472	3.4094	3.8891	3.4220	2.1630	1.0931	3.0791	3.4167	2.7139
C7	1.5195	2.5472	3.8406	4.3520	3.8406	2.5472		2.7463	4.7093	5.4436	4.7093	2.7463	1.1042	1.1008	1.1008
H8	2.1648	1.0931	2.1632	3.4193	3.8901	3.4094	2.7463		2.4851	4.3215	4.9822	4.3146	3.1830	2.5048	3.7369
H9	3.4309	2.1630	1.0921	2.1675	3.4153	3.8891	4.7093	2.4851		2.5012	4.3219	4.9822	5.1628	4.7913	5.5372
H10	3.9243	3.4220	2.1689	1.0917	2.1689	3.4220	5.4436	4.3215	2.5012		2.5012	4.3215	5.9213	5.9420	5.9420
H11	3.4309	3.8891	3.4153	2.1675	1.0921	2.1630	4.7093	4.9822	4.3219	2.5012		2.4851	5.1628	5.5372	4.7913
H12	2.1648	3.4094	3.8901	3.4193	2.1632	1.0931	2.7463	4.3146	4.9822	4.3215	2.4851		3.1830	3.7369	2.5048
H13	2.1784	3.0791	4.3368	4.8510	4.3368	3.0791	1.1042	3.1830	5.1628	5.9213	5.1628	3.1830		1.7740	1.7740
H14	2.1784	2.7139	4.0965	4.8698	4.5935	3.4167	1.1008	2.5048	4.7913	5.9420	5.5372	3.7369	1.7740		1.7824
H15	2.1784	3.4167	4.5935	4.8698	4.0965	2.7139	1.1008	3.7369	5.5372	5.9420	4.7913	2.5048	1.7740	1.7824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.999	C1	C2	H8	119.333
C1	C6	C5	120.999	C1	C6	H12	119.333
C1	C7	H13	111.273	C1	C7	H14	111.480
C1	C7	H15	111.480	C2	C1	C6	118.235
C2	C1	C7	120.878	C2	C3	C4	120.166
C2	C3	H9	119.728	C3	C2	H8	119.668
C3	C4	C5	119.434	C3	C4	H10	120.283
C4	C3	H9	120.105	C4	C5	C6	120.166
C4	C5	H11	120.105	C5	C4	H10	120.283
C5	C6	H12	119.668	C6	C1	C7	120.878
C6	C5	H11	119.728	H13	C7	H14	107.135
H13	C7	H15	107.135	H14	C7	H15	108.116

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: BLYP/6-31G(2df,p)

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	0.372
2	C	-0.170
3	C	-0.064
4	C	-0.099
5	C	-0.064
6	C	-0.170
7	C	-0.471
8	H	0.062
9	H	0.068
10	H	0.069
11	H	0.068
12	H	0.062
13	H	0.119
14	H	0.110
15	H	0.110

	x	y	z	Total
	-0.038	0.333	0.000	0.335
CHELPG
AIM
ESP

	x	y	z
x	5.355	-0.096	0.000
y	-0.096	14.340	0.000
z	0.000	0.000	12.260

<r²>	203.361
(<r²>)^1/2	14.260

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)