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	hartrees
Energy at 0K	-271.207572
Energy at 298.15K	-271.215378
Nuclear repulsion energy	267.512474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3097	16.11
2	A'	3119	3076	6.35
3	A'	3104	3061	9.57
4	A'	3045	3004	16.64
5	A'	2978	2937	26.60
6	A'	1619	1597	6.56
7	A'	1495	1474	12.43
8	A'	1451	1431	5.70
9	A'	1370	1351	0.49
10	A'	1208	1191	1.16
11	A'	1173	1157	0.30
12	A'	1032	1018	2.38
13	A'	1024	1010	10.48
14	A'	986	973	0.10
15	A'	953	940	0.03
16	A'	873	862	0.28
17	A'	783	772	0.74
18	A'	718	708	35.72
19	A'	689	679	14.01
20	A'	513	506	0.58
21	A'	459	453	5.75
22	A'	204	201	1.84
23	A"	3127	3084	37.98
24	A"	3105	3063	6.51
25	A"	3072	3030	13.07
26	A"	1599	1577	0.24
27	A"	1467	1447	10.99
28	A"	1433	1413	0.08
29	A"	1361	1342	0.02
30	A"	1306	1288	0.04
31	A"	1152	1136	0.04
32	A"	1087	1072	5.32
33	A"	972	959	0.03
34	A"	927	915	0.00
35	A"	826	815	0.01
36	A"	615	607	0.08
37	A"	400	394	0.01
38	A"	332	328	0.28
39	A"	30	29	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.919	0.000
C2	0.008	0.196	1.208
C3	0.008	-1.205	1.211
C4	0.007	-1.912	0.000
C5	0.008	-1.205	-1.211
C6	0.008	0.196	-1.208
C7	-0.029	2.431	0.000
H8	0.012	0.741	2.158
H9	0.013	-1.746	2.162
H10	0.010	-3.006	0.000
H11	0.013	-1.746	-2.162
H12	0.012	0.741	-2.158
H13	-1.068	2.806	0.000
H14	0.467	2.846	0.892
H15	0.467	2.846	-0.892

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4077	2.4453	2.8314	2.4453	1.4077	1.5121	2.1658	3.4323	3.9255	3.4323	2.1658	2.1704	2.1726	2.1726
C2	1.4077		1.4016	2.4300	2.7955	2.4159	2.5405	1.0956	2.1645	3.4229	3.8900	3.4102	3.0704	2.7073	3.4116
C3	2.4453	1.4016		1.4020	2.4216	2.7955	3.8327	2.1649	1.0945	2.1702	3.4161	3.8911	4.3260	4.0893	4.5871
C4	2.8314	2.4300	1.4020		1.4020	2.4300	4.3433	3.4205	2.1685	1.0941	2.1685	3.4205	4.8392	4.8625	4.8625
C5	2.4453	2.7955	2.4216	1.4020		1.4016	3.8327	3.8911	3.4161	2.1702	1.0945	2.1649	4.3260	4.5871	4.0893
C6	1.4077	2.4159	2.7955	2.4300	1.4016		2.5405	3.4102	3.8900	3.4229	2.1645	1.0956	3.0704	3.4116	2.7073
C7	1.5121	2.5405	3.8327	4.3433	3.8327	2.5405		2.7416	4.7040	5.4374	4.7040	2.7416	1.1046	1.1016	1.1016
H8	2.1658	1.0956	2.1649	3.4205	3.8911	3.4102	2.7416		2.4876	4.3246	4.9856	4.3170	3.1765	2.4980	3.7336
H9	3.4323	2.1645	1.0945	2.1685	3.4161	3.8900	4.7040	2.4876		2.5024	4.3243	4.9856	5.1545	4.7861	5.5335
H10	3.9255	3.4229	2.1702	1.0941	2.1702	3.4229	5.4374	4.3246	2.5024		2.5024	4.3246	5.9117	5.9370	5.9370
H11	3.4323	3.8900	3.4161	2.1685	1.0945	2.1645	4.7040	4.9856	4.3243	2.5024		2.4876	5.1545	5.5335	4.7861
H12	2.1658	3.4102	3.8911	3.4205	2.1649	1.0956	2.7416	4.3170	4.9856	4.3246	2.4876		3.1765	3.7336	2.4980
H13	2.1704	3.0704	4.3260	4.8392	4.3260	3.0704	1.1046	3.1765	5.1545	5.9117	5.1545	3.1765		1.7758	1.7758
H14	2.1726	2.7073	4.0893	4.8625	4.5871	3.4116	1.1016	2.4980	4.7861	5.9370	5.5335	3.7336	1.7758		1.7837
H15	2.1726	3.4116	4.5871	4.8625	4.0893	2.7073	1.1016	3.7336	5.5335	5.9370	4.7861	2.4980	1.7758	1.7837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.015	C1	C2	H8	119.281
C1	C6	C5	121.015	C1	C6	H12	119.281
C1	C7	H13	111.127	C1	C7	H14	111.488
C1	C7	H15	111.488	C2	C1	C6	118.202
C2	C1	C7	120.893	C2	C3	C4	120.162
C2	C3	H9	119.747	C3	C2	H8	119.703
C3	C4	C5	119.442	C3	C4	H10	120.278
C4	C3	H9	120.090	C4	C5	C6	120.162
C4	C5	H11	120.090	C5	C4	H10	120.278
C5	C6	H12	119.703	C6	C1	C7	120.893
C6	C5	H11	119.747	H13	C7	H14	107.206
H13	C7	H15	107.206	H14	C7	H15	108.111

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: PBEPBE/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	0.121
2	C	-0.126
3	C	-0.097
4	C	-0.100
5	C	-0.097
6	C	-0.126
7	C	-0.434
8	H	0.086
9	H	0.094
10	H	0.094
11	H	0.094
12	H	0.086
13	H	0.144
14	H	0.130
15	H	0.130

	x	y	z	Total
	-0.050	0.380	0.000	0.383
CHELPG
AIM
ESP

	x	y	z
x	4.731	-0.107	0.000
y	-0.107	14.031	0.000
z	0.000	0.000	12.049

<r²>	202.678
(<r²>)^1/2	14.237

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)