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	hartrees
Energy at 0K	-271.371696
Energy at 298.15K	-271.379817
Nuclear repulsion energy	269.062210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3094	17.92
2	A'	3219	3070	9.91
3	A'	3203	3055	9.71
4	A'	3130	2985	21.79
5	A'	3057	2915	29.56
6	A'	1685	1607	6.38
7	A'	1561	1488	14.95
8	A'	1532	1461	9.12
9	A'	1457	1389	4.14
10	A'	1266	1207	0.57
11	A'	1238	1180	0.29
12	A'	1098	1047	12.22
13	A'	1072	1023	2.61
14	A'	1037	989	0.07
15	A'	1035	987	0.05
16	A'	939	895	0.28
17	A'	815	777	0.82
18	A'	764	729	51.17
19	A'	728	695	23.66
20	A'	535	510	0.61
21	A'	483	461	8.69
22	A'	214	204	2.47
23	A"	3229	3079	45.92
24	A"	3205	3056	5.99
25	A"	3157	3011	16.16
26	A"	1665	1588	0.41
27	A"	1541	1469	15.06
28	A"	1506	1436	0.30
29	A"	1393	1328	0.00
30	A"	1385	1321	0.07
31	A"	1220	1163	0.08
32	A"	1140	1087	6.22
33	A"	1028	980	0.02
34	A"	1005	958	0.00
35	A"	882	841	0.01
36	A"	644	614	0.11
37	A"	421	402	0.01
38	A"	344	328	0.31
39	A"	40	38	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.913	0.000
C2	0.007	0.195	1.202
C3	0.007	-1.199	1.204
C4	0.006	-1.902	0.000
C5	0.007	-1.199	-1.204
C6	0.007	0.195	-1.202
C7	-0.028	2.419	0.000
H8	0.012	0.736	2.143
H9	0.012	-1.736	2.147
H10	0.009	-2.986	0.000
H11	0.012	-1.736	-2.147
H12	0.012	0.736	-2.143
H13	-1.058	2.793	0.000
H14	0.467	2.828	0.885
H15	0.467	2.828	-0.885

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4001	2.4315	2.8150	2.4315	1.4001	1.5058	2.1505	3.4095	3.8989	3.4095	2.1505	2.1588	2.1595	2.1595
C2	1.4001		1.3942	2.4171	2.7811	2.4039	2.5279	1.0854	2.1496	3.4004	3.8654	3.3885	3.0541	2.6913	3.3906
C3	2.4315	1.3942		1.3945	2.4088	2.7811	3.8131	2.1505	1.0843	2.1547	3.3937	3.8665	4.3035	4.0657	4.5597
C4	2.8150	2.4171	1.3945		1.3945	2.4171	4.3207	3.3986	2.1530	1.0839	2.1530	3.3986	4.8138	4.8337	4.8337
C5	2.4315	2.7811	2.4088	1.3945		1.3942	3.8131	3.8665	3.3937	2.1547	1.0843	2.1505	4.3035	4.5597	4.0657
C6	1.4001	2.4039	2.7811	2.4171	1.3942		2.5279	3.3885	3.8654	3.4004	2.1496	1.0854	3.0541	3.3906	2.6913
C7	1.5058	2.5279	3.8131	4.3207	3.8131	2.5279		2.7253	4.6764	5.4046	4.6764	2.7253	1.0963	1.0931	1.0931
H8	2.1505	1.0854	2.1505	3.3986	3.8665	3.3885	2.7253		2.4715	4.2945	4.9508	4.2864	3.1575	2.4836	3.7083
H9	3.4095	2.1496	1.0843	2.1530	3.3937	3.8654	4.6764	2.4715		2.4840	4.2931	4.9508	5.1244	4.7567	5.4974
H10	3.8989	3.4004	2.1547	1.0839	2.1547	3.4004	5.4046	4.2945	2.4840		2.4840	4.2945	5.8762	5.8983	5.8983
H11	3.4095	3.8654	3.3937	2.1530	1.0843	2.1496	4.6764	4.9508	4.2931	2.4840		2.4715	5.1244	5.4974	4.7567
H12	2.1505	3.3885	3.8665	3.3986	2.1505	1.0854	2.7253	4.2864	4.9508	4.2945	2.4715		3.1575	3.7083	2.4836
H13	2.1588	3.0541	4.3035	4.8138	4.3035	3.0541	1.0963	3.1575	5.1244	5.8762	5.1244	3.1575		1.7638	1.7638
H14	2.1595	2.6913	4.0657	4.8337	4.5597	3.3906	1.0931	2.4836	4.7567	5.8983	5.4974	3.7083	1.7638		1.7692
H15	2.1595	3.3906	4.5597	4.8337	4.0657	2.6913	1.0931	3.7083	5.4974	5.8983	4.7567	2.4836	1.7638	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.955	C1	C2	H8	119.278
C1	C6	C5	120.955	C1	C6	H12	119.278
C1	C7	H13	111.145	C1	C7	H14	111.391
C1	C7	H15	111.391	C2	C1	C6	118.293
C2	C1	C7	120.849	C2	C3	C4	120.163
C2	C3	H9	119.770	C3	C2	H8	119.767
C3	C4	C5	119.471	C3	C4	H10	120.264
C4	C3	H9	120.066	C4	C5	C6	120.163
C4	C5	H11	120.066	C5	C4	H10	120.264
C5	C6	H12	119.767	C6	C1	C7	120.849
C6	C5	H11	119.770	H13	C7	H14	107.339
H13	C7	H15	107.339	H14	C7	H15	108.038

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: B1B95/6-31G

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	0.061
2	C	-0.164
3	C	-0.154
4	C	-0.152
5	C	-0.154
6	C	-0.164
7	C	-0.517
8	H	0.145
9	H	0.150
10	H	0.150
11	H	0.150
12	H	0.145
13	H	0.177
14	H	0.164
15	H	0.164

	x	y	z	Total
	-0.051	0.375	0.000	0.379
CHELPG
AIM
ESP

	x	y	z
x	4.275	-0.104	0.000
y	-0.104	13.152	0.000
z	0.000	0.000	11.485

<r²>	200.682
(<r²>)^1/2	14.166

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)