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	hartrees
Energy at 0K	-271.479773
Energy at 298.15K
HF Energy	-271.479773
Nuclear repulsion energy	268.841598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3091	18.52
2	A'	3117	3070	8.25
3	A'	3102	3055	11.19
4	A'	3029	2983	20.24
5	A'	2973	2927	34.78
6	A'	1607	1582	8.95
7	A'	1498	1475	11.53
8	A'	1460	1438	5.50
9	A'	1381	1360	0.80
10	A'	1206	1188	1.90
11	A'	1180	1162	0.40
12	A'	1039	1023	7.14
13	A'	1032	1016	2.65
14	A'	1003	988	0.15
15	A'	975	960	0.04
16	A'	887	874	0.59
17	A'	787	775	0.73
18	A'	723	712	41.26
19	A'	696	685	29.01
20	A'	520	512	0.50
21	A'	462	455	8.69
22	A'	199	196	2.08
23	A"	3126	3078	45.47
24	A"	3104	3056	7.76
25	A"	3057	3010	17.86
26	A"	1586	1562	0.10
27	A"	1472	1450	11.16
28	A"	1439	1417	0.07
29	A"	1336	1316	0.01
30	A"	1321	1301	0.06
31	A"	1159	1141	0.05
32	A"	1090	1073	5.06
33	A"	982	967	0.17
34	A"	956	941	0.00
35	A"	831	819	0.02
36	A"	625	616	0.07
37	A"	402	396	0.00
38	A"	338	333	0.34
39	A"	35i	35i	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.914	0.000
C2	0.008	0.195	1.202
C3	0.008	-1.200	1.205
C4	0.007	-1.903	0.000
C5	0.008	-1.200	-1.205
C6	0.008	0.195	-1.202
C7	-0.029	2.422	0.000
H8	0.012	0.735	2.146
H9	0.012	-1.738	2.149
H10	0.010	-2.990	0.000
H11	0.012	-1.738	-2.149
H12	0.012	0.735	-2.146
H13	-1.063	2.789	0.000
H14	0.464	2.832	0.887
H15	0.464	2.832	-0.887

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4007	2.4335	2.8178	2.4335	1.4007	1.5079	2.1532	3.4134	3.9039	3.4134	2.1532	2.1576	2.1620	2.1620
C2	1.4007		1.3950	2.4185	2.7821	2.4040	2.5306	1.0875	2.1523	3.4040	3.8685	3.3911	3.0527	2.6945	3.3946
C3	2.4335	1.3950		1.3954	2.4101	2.7821	3.8170	2.1519	1.0865	2.1576	3.3970	3.8695	4.3022	4.0701	4.5650
C4	2.8178	2.4185	1.3954		1.3954	2.4185	4.3254	3.4013	2.1555	1.0860	2.1555	3.4013	4.8129	4.8395	4.8395
C5	2.4335	2.7821	2.4101	1.3954		1.3950	3.8170	3.8695	3.3970	2.1576	1.0865	2.1519	4.3022	4.5650	4.0701
C6	1.4007	2.4040	2.7821	2.4185	1.3950		2.5306	3.3911	3.8685	3.4040	2.1523	1.0875	3.0527	3.3946	2.6945
C7	1.5079	2.5306	3.8170	4.3254	3.8170	2.5306		2.7294	4.6819	5.4115	4.6819	2.7294	1.0973	1.0942	1.0942
H8	2.1532	1.0875	2.1519	3.4013	3.8695	3.3911	2.7294		2.4730	4.2988	4.9560	4.2916	3.1587	2.4869	3.7142
H9	3.4134	2.1523	1.0865	2.1555	3.3970	3.8685	4.6819	2.4730		2.4872	4.2982	4.9560	5.1249	4.7622	5.5046
H10	3.9039	3.4040	2.1576	1.0860	2.1576	3.4040	5.4115	4.2988	2.4872		2.4872	4.2988	5.8772	5.9062	5.9062
H11	3.4134	3.8685	3.3970	2.1555	1.0865	2.1523	4.6819	4.9560	4.2982	2.4872		2.4730	5.1249	5.5046	4.7622
H12	2.1532	3.3911	3.8695	3.4013	2.1519	1.0875	2.7294	4.2916	4.9560	4.2988	2.4730		3.1587	3.7142	2.4869
H13	2.1576	3.0527	4.3022	4.8129	4.3022	3.0527	1.0973	3.1587	5.1249	5.8772	5.1249	3.1587		1.7660	1.7660
H14	2.1620	2.6945	4.0701	4.8395	4.5650	3.3946	1.0942	2.4869	4.7622	5.9062	5.5046	3.7142	1.7660		1.7734
H15	2.1620	3.3946	4.5650	4.8395	4.0701	2.6945	1.0942	3.7142	5.5046	5.9062	4.7622	2.4869	1.7660	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.015	C1	C2	H8	119.319
C1	C6	C5	121.015	C1	C6	H12	119.319
C1	C7	H13	110.845	C1	C7	H14	111.389
C1	C7	H15	111.389	C2	C1	C6	118.218
C2	C1	C7	120.885	C2	C3	C4	120.158
C2	C3	H9	119.787	C3	C2	H8	119.665
C3	C4	C5	119.435	C3	C4	H10	120.282
C4	C3	H9	120.054	C4	C5	C6	120.158
C4	C5	H11	120.054	C5	C4	H10	120.282
C5	C6	H12	119.665	C6	C1	C7	120.885
C6	C5	H11	119.787	H13	C7	H14	107.382
H13	C7	H15	107.382	H14	C7	H15	108.271

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: B97D3/aug-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	1.080
2	C	-0.858
3	C	-0.269
4	C	-0.271
5	C	-0.269
6	C	-0.858
7	C	-0.486
8	H	0.267
9	H	0.314
10	H	0.320
11	H	0.314
12	H	0.267
13	H	0.176
14	H	0.137
15	H	0.137

	x	y	z	Total
	-0.041	0.412	0.000	0.414
CHELPG
AIM
ESP

	x	y	z
x	8.133	-0.102	0.000
y	-0.102	15.958	0.000
z	0.000	0.000	13.708

<r²>	201.714
(<r²>)^1/2	14.203

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)