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	hartrees
Energy at 0K	-270.013042
Energy at 298.15K	-270.021125
Nuclear repulsion energy	269.188432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3082	9.87
2	A'	3222	3060	5.58
3	A'	3208	3046	5.57
4	A'	3132	2975	14.73
5	A'	3069	2914	17.56
6	A'	1660	1576	5.34
7	A'	1560	1481	15.99
8	A'	1558	1479	10.80
9	A'	1462	1388	7.72
10	A'	1250	1187	0.61
11	A'	1248	1185	0.09
12	A'	1105	1049	14.79
13	A'	1074	1020	2.60
14	A'	1048	995	0.32
15	A'	1043	991	0.11
16	A'	940	892	0.27
17	A'	814	773	0.96
18	A'	767	728	35.73
19	A'	739	701	55.13
20	A'	545	517	0.60
21	A'	481	456	11.84
22	A'	213	202	3.37
23	A"	3231	3068	25.10
24	A"	3209	3048	2.77
25	A"	3156	2997	10.10
26	A"	1643	1561	0.29
27	A"	1560	1481	17.44
28	A"	1510	1434	2.16
29	A"	1404	1333	0.05
30	A"	1345	1277	0.00
31	A"	1235	1173	0.13
32	A"	1140	1083	6.97
33	A"	1034	982	0.07
34	A"	1015	963	0.00
35	A"	880	835	0.01
36	A"	662	629	0.16
37	A"	424	403	0.00
38	A"	347	330	0.50
39	A"	7	6	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.909	0.000
C2	0.007	0.195	1.202
C3	0.007	-1.198	1.204
C4	0.006	-1.899	0.000
C5	0.007	-1.198	-1.204
C6	0.007	0.195	-1.202
C7	-0.028	2.421	0.000
H8	0.011	0.736	2.142
H9	0.011	-1.735	2.145
H10	0.009	-2.983	0.000
H11	0.011	-1.735	-2.145
H12	0.011	0.736	-2.142
H13	-1.064	2.781	0.000
H14	0.470	2.824	0.887
H15	0.470	2.824	-0.887

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3980	2.4265	2.8085	2.4265	1.3980	1.5120	2.1490	3.4048	3.8918	3.4048	2.1490	2.1556	2.1609	2.1609
C2	1.3980		1.3930	2.4150	2.7800	2.4040	2.5296	1.0847	2.1484	3.3976	3.8636	3.3876	3.0462	2.6875	3.3894
C3	2.4265	1.3930		1.3933	2.4075	2.7800	3.8136	2.1498	1.0837	2.1529	3.3915	3.8647	4.2929	4.0605	4.5562
C4	2.8085	2.4150	1.3933		1.3933	2.4150	4.3203	3.3965	2.1511	1.0833	2.1511	3.3965	4.8015	4.8281	4.8281
C5	2.4265	2.7800	2.4075	1.3933		1.3930	3.8136	3.8647	3.3915	2.1529	1.0837	2.1498	4.2929	4.5562	4.0605
C6	1.3980	2.4040	2.7800	2.4150	1.3930		2.5296	3.3876	3.8636	3.3976	2.1484	1.0847	3.0462	3.3894	2.6875
C7	1.5120	2.5296	3.8136	4.3203	3.8136	2.5296		2.7252	4.6769	5.4035	4.6769	2.7252	1.0969	1.0941	1.0941
H8	2.1490	1.0847	2.1498	3.3965	3.8647	3.3876	2.7252		2.4716	4.2919	4.9484	4.2842	3.1503	2.4785	3.7073
H9	3.4048	2.1484	1.0837	2.1511	3.3915	3.8636	4.6769	2.4716		2.4813	4.2897	4.9484	5.1141	4.7515	5.4943
H10	3.8918	3.3976	2.1529	1.0833	2.1529	3.3976	5.4035	4.2919	2.4813		2.4813	4.2919	5.8630	5.8919	5.8919
H11	3.4048	3.8636	3.3915	2.1511	1.0837	2.1484	4.6769	4.9484	4.2897	2.4813		2.4716	5.1141	5.4943	4.7515
H12	2.1490	3.3876	3.8647	3.3965	2.1498	1.0847	2.7252	4.2842	4.9484	4.2919	2.4716		3.1503	3.7073	2.4785
H13	2.1556	3.0462	4.2929	4.8015	4.2929	3.0462	1.0969	3.1503	5.1141	5.8630	5.1141	3.1503		1.7722	1.7722
H14	2.1609	2.6875	4.0605	4.8281	4.5562	3.3894	1.0941	2.4785	4.7515	5.8919	5.4943	3.7073	1.7722		1.7742
H15	2.1609	3.3894	4.5562	4.8281	4.0605	2.6875	1.0941	3.7073	5.4943	5.8919	4.7515	2.4785	1.7722	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.778	C1	C2	H8	119.367
C1	C6	C5	120.778	C1	C6	H12	119.367
C1	C7	H13	110.424	C1	C7	H14	111.012
C1	C7	H15	111.012	C2	C1	C6	118.589
C2	C1	C7	120.700	C2	C3	C4	120.164
C2	C3	H9	119.801	C3	C2	H8	119.854
C3	C4	C5	119.527	C3	C4	H10	120.236
C4	C3	H9	120.035	C4	C5	C6	120.164
C4	C5	H11	120.035	C5	C4	H10	120.236
C5	C6	H12	119.854	C6	C1	C7	120.700
C6	C5	H11	119.801	H13	C7	H14	107.965
H13	C7	H15	107.965	H14	C7	H15	108.346

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: mPW1PW91/3-21G*

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	-0.014
2	C	-0.217
3	C	-0.219
4	C	-0.226
5	C	-0.219
6	C	-0.217
7	C	-0.663
8	H	0.213
9	H	0.219
10	H	0.219
11	H	0.219
12	H	0.213
13	H	0.239
14	H	0.226
15	H	0.226

	x	y	z	Total
	-0.053	0.390	0.000	0.394
CHELPG
AIM
ESP

	x	y	z
x	3.703	-0.092	0.000
y	-0.092	12.632	0.000
z	0.000	0.000	10.972

<r²>	200.496
(<r²>)^1/2	14.160

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)