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	hartrees
Energy at 0K	-43.575632
Energy at 298.15K	-43.583609
HF Energy	-42.968573
Nuclear repulsion energy	135.449067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3076	27.63
2	A'	3124	3049	12.68
3	A'	3107	3033	14.32
4	A'	3054	2981	31.54
5	A'	2962	2891	43.65
6	A'	1605	1567	5.80
7	A'	1505	1469	7.10
8	A'	1501	1465	10.90
9	A'	1459	1424	3.16
10	A'	1230	1201	0.47
11	A'	1208	1179	0.07
12	A'	1105	1078	3.82
13	A'	1058	1033	0.41
14	A'	1034	1009	3.85
15	A'	995	972	0.50
16	A'	883	862	2.68
17	A'	777	759	0.99
18	A'	737	720	14.27
19	A'	689	673	83.11
20	A'	517	504	0.80
21	A'	446	436	10.09
22	A'	200	195	2.87
23	A"	3135	3060	66.62
24	A"	3108	3034	12.19
25	A"	3073	3000	23.60
26	A"	1582	1544	0.00
27	A"	1527	1491	9.92
28	A"	1453	1418	3.25
29	A"	1365	1333	0.14
30	A"	1348	1316	0.24
31	A"	1186	1158	0.05
32	A"	1102	1076	5.02
33	A"	1004	980	0.50
34	A"	940	918	6.34
35	A"	822	803	0.00
36	A"	626	611	0.12
37	A"	391	382	0.11
38	A"	337	329	0.26
39	A"	55	54	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	-0.040	0.933	0.000
C2	0.019	0.203	1.231
C3	0.019	-1.226	1.235
C4	0.075	-1.943	0.000
C5	0.019	-1.226	-1.235
C6	0.019	0.203	-1.231
C7	-0.088	2.471	0.000
H8	-0.024	0.747	2.181
H9	0.069	-1.767	2.185
H10	0.075	-3.038	0.000
H11	0.069	-1.767	-2.185
H12	-0.024	0.747	-2.181
H13	-1.131	2.838	0.000
H14	0.414	2.880	0.893
H15	0.414	2.880	-0.893

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4324	2.4880	2.8787	2.4880	1.4324	1.5389	2.1890	3.4753	3.9722	3.4753	2.1890	2.1957	2.1895	2.1895
C2	1.4324		1.4288	2.4745	2.8497	2.4616	2.5832	1.0962	2.1894	3.4665	3.9434	3.4554	3.1280	2.7274	3.4403
C3	2.4880	1.4288		1.4291	2.4696	2.8497	3.8996	2.1892	1.0946	2.1929	3.4626	3.9453	4.4009	4.1393	4.6416
C4	2.8787	2.4745	1.4291		1.4291	2.4745	4.4176	3.4652	2.1920	1.0942	2.1920	3.4652	4.9316	4.9170	4.9170
C5	2.4880	2.8497	2.4696	1.4291		1.4288	3.8996	3.9453	3.4626	2.1929	1.0946	2.1892	4.4009	4.6416	4.1393
C6	1.4324	2.4616	2.8497	2.4745	1.4288		2.5832	3.4554	3.9434	3.4665	2.1894	1.0962	3.1280	3.4403	2.7274
C7	1.5389	2.5832	3.8996	4.4176	3.8996	2.5832		2.7808	4.7711	5.5111	4.7711	2.7808	1.1054	1.1031	1.1031
H8	2.1890	1.0962	2.1892	3.4652	3.9453	3.4554	2.7808		2.5164	4.3695	5.0393	4.3622	3.2178	2.5296	3.7670
H9	3.4753	2.1894	1.0946	2.1920	3.4626	3.9434	4.7711	2.5164		2.5273	4.3699	5.0393	5.2370	4.8358	5.5849
H10	3.9722	3.4665	2.1929	1.0942	2.1929	3.4665	5.5111	4.3695	2.5273		2.5273	4.3695	5.9984	5.9941	5.9941
H11	3.4753	3.9434	3.4626	2.1920	1.0946	2.1894	4.7711	5.0393	4.3699	2.5273		2.5164	5.2370	5.5849	4.8358
H12	2.1890	3.4554	3.9453	3.4652	2.1892	1.0962	2.7808	4.3622	5.0393	4.3695	2.5164		3.2178	3.7670	2.5296
H13	2.1957	3.1280	4.4009	4.9316	4.4009	3.1280	1.1054	3.2178	5.2370	5.9984	5.2370	3.2178		1.7847	1.7847
H14	2.1895	2.7274	4.1393	4.9170	4.6416	3.4403	1.1031	2.5296	4.8358	5.9941	5.5849	3.7670	1.7847		1.7862
H15	2.1895	3.4403	4.6416	4.9170	4.1393	2.7274	1.1031	3.7670	5.5849	5.9941	4.8358	2.5296	1.7847	1.7862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.819	C1	C2	H8	119.328
C1	C6	C5	120.819	C1	C6	H12	119.328
C1	C7	H13	111.217	C1	C7	H14	110.858
C1	C7	H15	110.858	C2	C1	C6	118.463
C2	C1	C7	120.729	C2	C3	C4	119.963
C2	C3	H9	119.788	C3	C2	H8	119.641
C3	C4	C5	119.548	C3	C4	H10	120.121
C4	C3	H9	120.008	C4	C5	C6	119.963
C4	C5	H11	120.008	C5	C4	H10	120.121
C5	C6	H12	119.641	C6	C1	C7	120.729
C6	C5	H11	119.788	H13	C7	H14	107.825
H13	C7	H15	107.825	H14	C7	H15	108.121

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: MP2/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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All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: MP2/CEP-121G

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)