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	hartrees
Energy at 0K	-269.838093
Energy at 298.15K	-269.846490
HF Energy	-269.838093
Nuclear repulsion energy	271.224688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3346	3033	16.40
2	A'	3324	3013	11.71
3	A'	3308	2998	8.16
4	A'	3213	2913	26.87
5	A'	3162	2866	35.90
6	A'	1789	1621	10.96
7	A'	1655	1500	16.71
8	A'	1608	1457	5.53
9	A'	1539	1395	0.06
10	A'	1313	1190	0.79
11	A'	1290	1169	0.48
12	A'	1163	1054	5.93
13	A'	1121	1016	2.13
14	A'	1111	1007	0.04
15	A'	1084	983	0.09
16	A'	1012	918	0.95
17	A'	846	767	1.75
18	A'	818	742	73.32
19	A'	769	697	16.76
20	A'	561	509	0.82
21	A'	520	471	10.02
22	A'	228	207	2.55
23	A"	3333	3021	46.24
24	A"	3311	3001	4.13
25	A"	3237	2934	23.45
26	A"	1762	1597	1.14
27	A"	1620	1468	14.58
28	A"	1588	1439	0.03
29	A"	1470	1332	0.03
30	A"	1327	1203	0.00
31	A"	1216	1102	0.30
32	A"	1165	1056	3.83
33	A"	1100	997	0.00
34	A"	1071	970	0.01
35	A"	951	862	0.02
36	A"	680	616	0.07
37	A"	455	412	0.00
38	A"	367	333	0.37
39	A"	23	21	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.901	0.000
C2	0.007	0.190	1.187
C3	0.007	-1.189	1.190
C4	0.006	-1.885	0.000
C5	0.007	-1.189	-1.190
C6	0.007	0.190	-1.187
C7	-0.027	2.408	0.000
H8	0.012	0.720	2.120
H9	0.011	-1.720	2.122
H10	0.008	-2.957	0.000
H11	0.011	-1.720	-2.122
H12	0.012	0.720	-2.120
H13	-1.048	2.774	0.000
H14	0.464	2.812	0.875
H15	0.464	2.812	-0.875

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3840	2.4054	2.7868	2.4054	1.3840	1.5069	2.1279	3.3721	3.8587	3.3721	2.1279	2.1476	2.1513	2.1513
C2	1.3840		1.3793	2.3911	2.7482	2.3745	2.5159	1.0731	2.1261	3.3639	3.8204	3.3497	3.0331	2.6794	3.3669
C3	2.4054	1.3793		1.3786	2.3796	2.7482	3.7889	2.1241	1.0722	2.1312	3.3536	3.8213	4.2703	4.0392	4.5256
C4	2.7868	2.3911	1.3786		1.3786	2.3911	4.2935	3.3593	2.1280	1.0719	2.1280	3.3593	4.7771	4.8000	4.8000
C5	2.4054	2.7482	2.3796	1.3786		1.3793	3.7889	3.8213	3.3536	2.1312	1.0722	2.1241	4.2703	4.5256	4.0392
C6	1.3840	2.3745	2.7482	2.3911	1.3793		2.5159	3.3497	3.8204	3.3639	2.1261	1.0731	3.0331	3.3669	2.6794
C7	1.5069	2.5159	3.7889	4.2935	3.7889	2.5159		2.7101	4.6412	5.3654	4.6412	2.7101	1.0845	1.0820	1.0820
H8	2.1279	1.0731	2.1241	3.3593	3.8213	3.3497	2.7101		2.4401	4.2450	4.8935	4.2403	3.1364	2.4755	3.6812
H9	3.3721	2.1261	1.0722	2.1280	3.3536	3.8204	4.6412	2.4401		2.4561	4.2431	4.8935	5.0810	4.7216	5.4517
H10	3.8587	3.3639	2.1312	1.0719	2.1312	3.3639	5.3654	4.2450	2.4561		2.4561	4.2450	5.8279	5.8529	5.8529
H11	3.3721	3.8204	3.3536	2.1280	1.0722	2.1261	4.6412	4.8935	4.2431	2.4561		2.4401	5.0810	5.4517	4.7216
H12	2.1279	3.3497	3.8213	3.3593	2.1241	1.0731	2.7101	4.2403	4.8935	4.2450	2.4401		3.1364	3.6812	2.4755
H13	2.1476	3.0331	4.2703	4.7771	4.2703	3.0331	1.0845	3.1364	5.0810	5.8279	5.0810	3.1364		1.7477	1.7477
H14	2.1513	2.6794	4.0392	4.8000	4.5256	3.3669	1.0820	2.4755	4.7216	5.8529	5.4517	3.6812	1.7477		1.7505
H15	2.1513	3.3669	4.5256	4.8000	4.0392	2.6794	1.0820	3.6812	5.4517	5.8529	4.7216	2.4755	1.7477	1.7505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.031	C1	C2	H8	119.463
C1	C6	C5	121.031	C1	C6	H12	119.463
C1	C7	H13	110.892	C1	C7	H14	111.340
C1	C7	H15	111.340	C2	C1	C6	118.148
C2	C1	C7	120.922	C2	C3	C4	120.231
C2	C3	H9	119.766	C3	C2	H8	119.506
C3	C4	C5	119.327	C3	C4	H10	120.336
C4	C3	H9	120.003	C4	C5	C6	120.231
C4	C5	H11	120.003	C5	C4	H10	120.336
C5	C6	H12	119.506	C6	C1	C7	120.922
C6	C5	H11	119.766	H13	C7	H14	107.551
H13	C7	H15	107.551	H14	C7	H15	107.991

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: HF/Def2TZVPP

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	0.079
2	C	-0.149
3	C	-0.066
4	C	-0.127
5	C	-0.066
6	C	-0.149
7	C	-0.172
8	H	0.082
9	H	0.093
10	H	0.090
11	H	0.093
12	H	0.082
13	H	0.074
14	H	0.069
15	H	0.069

	x	y	z	Total
	-0.032	0.368	0.000	0.370
CHELPG
AIM
ESP

	x	y	z
x	7.193	-0.082	0.000
y	-0.082	13.991	0.000
z	0.000	0.000	12.276

<r²>	198.905
(<r²>)^1/2	14.103

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)