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	hartrees
Energy at 0K	-42.976306
Energy at 298.15K	-42.984759
Nuclear repulsion energy	137.864606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3362	3068	24.73
2	A'	3334	3042	22.22
3	A'	3316	3025	10.53
4	A'	3220	2939	42.86
5	A'	3144	2869	51.14
6	A'	1778	1623	11.52
7	A'	1641	1498	18.50
8	A'	1633	1490	8.25
9	A'	1562	1426	1.30
10	A'	1324	1208	0.17
11	A'	1300	1186	0.59
12	A'	1183	1080	7.55
13	A'	1134	1035	0.17
14	A'	1116	1018	3.03
15	A'	1078	983	0.44
16	A'	1033	942	1.23
17	A'	843	769	13.78
18	A'	833	760	87.92
19	A'	772	704	14.67
20	A'	562	513	0.86
21	A'	523	477	11.61
22	A'	229	209	3.42
23	A"	3345	3052	75.41
24	A"	3320	3029	5.50
25	A"	3244	2960	32.99
26	A"	1751	1598	1.15
27	A"	1634	1491	13.41
28	A"	1584	1445	3.35
29	A"	1470	1342	0.05
30	A"	1348	1230	0.02
31	A"	1256	1146	0.06
32	A"	1187	1083	6.19
33	A"	1120	1022	0.01
34	A"	1084	990	0.16
35	A"	972	887	0.02
36	A"	682	622	0.14
37	A"	458	418	0.01
38	A"	365	334	0.46
39	A"	17	15	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.916	0.000
C2	0.007	0.196	1.207
C3	0.007	-1.206	1.209
C4	0.006	-1.913	0.000
C5	0.007	-1.206	-1.209
C6	0.007	0.196	-1.207
C7	-0.026	2.436	0.000
H8	0.011	0.728	2.142
H9	0.010	-1.737	2.144
H10	0.008	-2.987	0.000
H11	0.010	-1.737	-2.144
H12	0.011	0.728	-2.142
H13	-1.050	2.806	0.000
H14	0.468	2.840	0.878
H15	0.468	2.840	-0.878

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4057	2.4421	2.8287	2.4421	1.4057	1.5207	2.1506	3.4113	3.9035	3.4113	2.1506	2.1636	2.1650	2.1650
C2	1.4057		1.4013	2.4295	2.7934	2.4141	2.5453	1.0760	2.1480	3.4043	3.8687	3.3914	3.0639	2.7038	3.3987
C3	2.4421	1.4013		1.4010	2.4190	2.7934	3.8377	2.1466	1.0753	2.1536	3.3956	3.8694	4.3211	4.0847	4.5754
C4	2.8287	2.4295	1.4010		1.4010	2.4295	4.3492	3.4002	2.1514	1.0748	2.1514	3.4002	4.8354	4.8547	4.8547
C5	2.4421	2.7934	2.4190	1.4010		1.4013	3.8377	3.8694	3.3956	2.1536	1.0753	2.1466	4.3211	4.5754	4.0847
C6	1.4057	2.4141	2.7934	2.4295	1.4013		2.5453	3.3914	3.8687	3.4043	2.1480	1.0760	3.0639	3.3987	2.7038
C7	1.5207	2.5453	3.8377	4.3492	3.8377	2.5453		2.7405	4.6922	5.4240	4.6922	2.7405	1.0883	1.0856	1.0856
H8	2.1506	1.0760	2.1466	3.4002	3.8694	3.3914	2.7405		2.4648	4.2886	4.9447	4.2846	3.1676	2.5032	3.7138
H9	3.4113	2.1480	1.0753	2.1514	3.3956	3.8687	4.6922	2.4648		2.4822	4.2885	4.9447	5.1343	4.7705	5.5037
H10	3.9035	3.4043	2.1536	1.0748	2.1536	3.4043	5.4240	4.2886	2.4822		2.4822	4.2886	5.8893	5.9107	5.9107
H11	3.4113	3.8687	3.3956	2.1514	1.0753	2.1480	4.6922	4.9447	4.2885	2.4822		2.4648	5.1343	5.5037	4.7705
H12	2.1506	3.3914	3.8694	3.4002	2.1466	1.0760	2.7405	4.2846	4.9447	4.2886	2.4648		3.1676	3.7138	2.5032
H13	2.1636	3.0639	4.3211	4.8354	4.3211	3.0639	1.0883	3.1676	5.1343	5.8893	5.1343	3.1676		1.7542	1.7542
H14	2.1650	2.7038	4.0847	4.8547	4.5754	3.3987	1.0856	2.5032	4.7705	5.9107	5.5037	3.7138	1.7542		1.7566
H15	2.1650	3.3987	4.5754	4.8547	4.0847	2.7038	1.0856	3.7138	5.5037	5.9107	4.7705	2.5032	1.7542	1.7566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.926	C1	C2	H8	119.537
C1	C6	C5	120.926	C1	C6	H12	119.537
C1	C7	H13	110.967	C1	C7	H14	111.249
C1	C7	H15	111.249	C2	C1	C6	118.346
C2	C1	C7	120.824	C2	C3	C4	120.214
C2	C3	H9	119.723	C3	C2	H8	119.537
C3	C4	C5	119.374	C3	C4	H10	120.313
C4	C3	H9	120.063	C4	C5	C6	120.214
C4	C5	H11	120.063	C5	C4	H10	120.313
C5	C6	H12	119.537	C6	C1	C7	120.824
C6	C5	H11	119.723	H13	C7	H14	107.596
H13	C7	H15	107.596	H14	C7	H15	108.015

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: HF/CEP-121G

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	0.327
2	C	-0.300
3	C	-0.138
4	C	-0.210
5	C	-0.138
6	C	-0.300
7	C	-0.629
8	H	0.192
9	H	0.171
10	H	0.174
11	H	0.171
12	H	0.192
13	H	0.168
14	H	0.161
15	H	0.161

	x	y	z	Total
	-0.039	0.411	0.000	0.413
CHELPG
AIM
ESP

	x	y	z
x	5.821	-0.100	0.000
y	-0.100	13.300	0.000
z	0.000	0.000	11.914

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)