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	hartrees
Energy at 0K	-270.662873
Energy at 298.15K	-270.670738
HF Energy	-269.738963
Nuclear repulsion energy	269.053718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3059	14.56
2	A'	3226	3039	3.67
3	A'	3210	3025	8.14
4	A'	3180	2996	14.87
5	A'	3099	2920	21.62
6	A'	1687	1590	3.80
7	A'	1561	1471	14.17
8	A'	1549	1460	6.47
9	A'	1470	1385	0.54
10	A'	1267	1193	0.13
11	A'	1237	1166	0.10
12	A'	1085	1022	7.44
13	A'	1072	1010	2.13
14	A'	1026	967	0.12
15	A'	895	843	0.01
16	A'	867	817	0.16
17	A'	812	765	0.31
18	A'	729	687	68.46
19	A'	530	499	0.67
20	A'	525	495	0.15
21	A'	456	430	5.50
22	A'	208	196	2.01
23	A"	3234	3047	30.27
24	A"	3212	3026	7.71
25	A"	3196	3012	10.61
26	A"	1665	1569	0.08
27	A"	1560	1470	11.47
28	A"	1508	1421	2.89
29	A"	1466	1381	0.14
30	A"	1371	1292	0.12
31	A"	1217	1146	0.04
32	A"	1140	1074	4.74
33	A"	1030	971	0.00
34	A"	893	842	0.00
35	A"	841	793	0.03
36	A"	638	601	0.07
37	A"	402	379	0.00
38	A"	346	326	0.25
39	A"	58	55	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	0.913	0.000
C2	0.007	0.196	1.202
C3	0.007	-1.198	1.205
C4	0.006	-1.901	0.000
C5	0.007	-1.198	-1.205
C6	0.007	0.196	-1.202
C7	-0.031	2.418	0.000
H8	0.012	0.737	2.146
H9	0.011	-1.737	2.150
H10	0.009	-2.988	0.000
H11	0.011	-1.737	-2.150
H12	0.012	0.737	-2.146
H13	-1.063	2.786	0.000
H14	0.465	2.825	0.885
H15	0.465	2.825	-0.885

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3991	2.4307	2.8134	2.4307	1.3991	1.5055	2.1535	3.4118	3.9003	3.4118	2.1535	2.1579	2.1561	2.1561
C2	1.3991		1.3943	2.4165	2.7812	2.4031	2.5261	1.0887	2.1527	3.4028	3.8685	3.3913	3.0490	2.6874	3.3875
C3	2.4307	1.3943		1.3947	2.4099	2.7812	3.8117	2.1521	1.0873	2.1572	3.3975	3.8699	4.2978	4.0621	4.5569
C4	2.8134	2.4165	1.3947		1.3947	2.4165	4.3185	3.4005	2.1559	1.0870	2.1559	3.4005	4.8069	4.8298	4.8298
C5	2.4307	2.7812	2.4099	1.3947		1.3943	3.8117	3.8699	3.3975	2.1572	1.0873	2.1521	4.2978	4.5569	4.0621
C6	1.3991	2.4031	2.7812	2.4165	1.3943		2.5261	3.3913	3.8685	3.4028	2.1527	1.0887	3.0490	3.3875	2.6874
C7	1.5055	2.5261	3.8117	4.3185	3.8117	2.5261		2.7265	4.6778	5.4054	4.6778	2.7265	1.0952	1.0934	1.0934
H8	2.1535	1.0887	2.1521	3.4005	3.8699	3.3913	2.7265		2.4736	4.2987	4.9572	4.2927	3.1559	2.4814	3.7087
H9	3.4118	2.1527	1.0873	2.1559	3.3975	3.8685	4.6778	2.4736		2.4871	4.2993	4.9572	5.1213	4.7556	5.4977
H10	3.9003	3.4028	2.1572	1.0870	2.1572	3.4028	5.4054	4.2987	2.4871		2.4871	4.2987	5.8721	5.8974	5.8974
H11	3.4118	3.8685	3.3975	2.1559	1.0873	2.1527	4.6778	4.9572	4.2993	2.4871		2.4736	5.1213	5.4977	4.7556
H12	2.1535	3.3913	3.8699	3.4005	2.1521	1.0887	2.7265	4.2927	4.9572	4.2987	2.4736		3.1559	3.7087	2.4814
H13	2.1579	3.0490	4.2978	4.8069	4.2978	3.0490	1.0952	3.1559	5.1213	5.8721	5.1213	3.1559		1.7661	1.7661
H14	2.1561	2.6874	4.0621	4.8298	4.5569	3.3875	1.0934	2.4814	4.7556	5.8974	5.4977	3.7087	1.7661		1.7698
H15	2.1561	3.3875	4.5569	4.8298	4.0621	2.6874	1.0934	3.7087	5.4977	5.8974	4.7556	2.4814	1.7661	1.7698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.956	C1	C2	H8	119.389
C1	C6	C5	120.956	C1	C6	H12	119.389
C1	C7	H13	111.165	C1	C7	H14	111.127
C1	C7	H15	111.127	C2	C1	C6	118.366
C2	C1	C7	120.803	C2	C3	C4	120.097
C2	C3	H9	119.817	C3	C2	H8	119.654
C3	C4	C5	119.528	C3	C4	H10	120.236
C4	C3	H9	120.086	C4	C5	C6	120.097
C4	C5	H11	120.086	C5	C4	H10	120.236
C5	C6	H12	119.654	C6	C1	C7	120.803
C6	C5	H11	119.817	H13	C7	H14	107.601
H13	C7	H15	107.601	H14	C7	H15	108.056

All results from a given calculation for C₆H₅CH₃ (toluene)

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

using model chemistry: MP2=FULL/6-31G*

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)