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	hartrees
Energy at 0K	-269.832436
Energy at 298.15K	-269.840822
HF Energy	-269.832436
Nuclear repulsion energy	271.189795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3345	3025	15.26
2	A'	3322	3005	10.93
3	A'	3306	2991	8.20
4	A'	3210	2904	25.53
5	A'	3159	2858	35.57
6	A'	1787	1616	11.80
7	A'	1653	1496	15.28
8	A'	1607	1454	5.63
9	A'	1539	1392	0.07
10	A'	1312	1187	0.82
11	A'	1288	1165	0.48
12	A'	1164	1053	5.84
13	A'	1122	1015	0.11
14	A'	1120	1013	2.20
15	A'	1084	981	0.12
16	A'	1015	918	0.99
17	A'	846	765	1.88
18	A'	819	741	71.98
19	A'	772	699	19.10
20	A'	561	507	0.79
21	A'	520	470	10.11
22	A'	228	206	2.55
23	A"	3331	3013	43.55
24	A"	3309	2993	4.20
25	A"	3234	2925	22.98
26	A"	1760	1592	0.89
27	A"	1619	1465	13.79
28	A"	1587	1435	0.02
29	A"	1469	1329	0.02
30	A"	1326	1200	0.00
31	A"	1215	1099	0.33
32	A"	1164	1053	3.74
33	A"	1106	1001	0.00
34	A"	1071	969	0.01
35	A"	952	861	0.02
36	A"	679	614	0.06
37	A"	455	411	0.00
38	A"	366	331	0.39
39	A"	21	19	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.903	0.000
C2	0.007	0.191	1.190
C3	0.007	-1.191	1.193
C4	0.006	-1.889	0.000
C5	0.007	-1.191	-1.193
C6	0.007	0.191	-1.190
C7	-0.027	2.411	0.000
H8	0.011	0.721	2.125
H9	0.011	-1.721	2.126
H10	0.009	-2.962	0.000
H11	0.011	-1.721	-2.126
H12	0.011	0.721	-2.125
H13	-1.049	2.776	0.000
H14	0.465	2.813	0.876
H15	0.465	2.813	-0.876

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3867	2.4099	2.7921	2.4099	1.3867	1.5082	2.1324	3.3775	3.8652	3.3775	2.1324	2.1488	2.1512	2.1512
C2	1.3867		1.3823	2.3966	2.7546	2.3801	2.5188	1.0743	2.1294	3.3704	3.8281	3.3567	3.0351	2.6799	3.3694
C3	2.4099	1.3823		1.3818	2.3851	2.7546	3.7944	2.1273	1.0735	2.1351	3.3606	3.8289	4.2748	4.0426	4.5301
C4	2.7921	2.3966	1.3818		1.3818	2.3966	4.3001	3.3656	2.1325	1.0731	2.1325	3.3656	4.7828	4.8049	4.8049
C5	2.4099	2.7546	2.3851	1.3818		1.3823	3.7944	3.8289	3.3606	2.1351	1.0735	2.1273	4.2748	4.5301	4.0426
C6	1.3867	2.3801	2.7546	2.3966	1.3823		2.5188	3.3567	3.8281	3.3704	2.1294	1.0743	3.0351	3.3694	2.6799
C7	1.5082	2.5188	3.7944	4.3001	3.7944	2.5188		2.7149	4.6474	5.3732	4.6474	2.7149	1.0850	1.0823	1.0823
H8	2.1324	1.0743	2.1273	3.3656	3.8289	3.3567	2.7149		2.4427	4.2521	4.9024	4.2492	3.1399	2.4779	3.6859
H9	3.3775	2.1294	1.0735	2.1325	3.3606	3.8281	4.6474	2.4427		2.4614	4.2517	4.9024	5.0861	4.7255	5.4572
H10	3.8652	3.3704	2.1351	1.0731	2.1351	3.3704	5.3732	4.2521	2.4614		2.4614	4.2521	5.8347	5.8590	5.8590
H11	3.3775	3.8281	3.3606	2.1325	1.0735	2.1294	4.6474	4.9024	4.2517	2.4614		2.4427	5.0861	5.4572	4.7255
H12	2.1324	3.3567	3.8289	3.3656	2.1273	1.0743	2.7149	4.2492	4.9024	4.2521	2.4427		3.1399	3.6859	2.4779
H13	2.1488	3.0351	4.2748	4.7828	4.2748	3.0351	1.0850	3.1399	5.0861	5.8347	5.0861	3.1399		1.7495	1.7495
H14	2.1512	2.6799	4.0426	4.8049	4.5301	3.3694	1.0823	2.4779	4.7255	5.8590	5.4572	3.6859	1.7495		1.7523
H15	2.1512	3.3694	4.5301	4.8049	4.0426	2.6799	1.0823	3.6859	5.4572	5.8590	4.7255	2.4779	1.7495	1.7523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.989	C1	C2	H8	119.558
C1	C6	C5	120.989	C1	C6	H12	119.558
C1	C7	H13	110.856	C1	C7	H14	111.214
C1	C7	H15	111.214	C2	C1	C6	118.229
C2	C1	C7	120.880	C2	C3	C4	120.236
C2	C3	H9	119.717	C3	C2	H8	119.454
C3	C4	C5	119.320	C3	C4	H10	120.340
C4	C3	H9	120.047	C4	C5	C6	120.236
C4	C5	H11	120.047	C5	C4	H10	120.340
C5	C6	H12	119.454	C6	C1	C7	120.880
C6	C5	H11	119.717	H13	C7	H14	107.649
H13	C7	H15	107.649	H14	C7	H15	108.099

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: HF/daug-cc-pVTZ

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	1.676
2	C	-0.590
3	C	-0.497
4	C	-0.419
5	C	-0.497
6	C	-0.590
7	C	-1.493
8	H	0.145
9	H	0.600
10	H	0.318
11	H	0.600
12	H	0.145
13	H	0.439
14	H	0.081
15	H	0.081

	x	y	z	Total
	-0.034	0.394	0.000	0.395
CHELPG
AIM
ESP

	x	y	z
x	7.876	-0.067	0.000
y	-0.067	14.463	0.000
z	0.000	0.000	12.701

<r²>	199.030
(<r²>)^1/2	14.108

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)