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	hartrees
Energy at 0K	-271.066050
Energy at 298.15K
HF Energy	-269.829866
Nuclear repulsion energy	270.703455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3251	3086	8.88
2	A'	3224	3061	6.50
3	A'	3203	3040	4.49
4	A'	3152	2993	11.48
5	A'	3084	2928	22.11
6	A'	1668	1584	5.38
7	A'	1539	1461	13.52
8	A'	1513	1436	6.37
9	A'	1415	1343	0.91
10	A'	1256	1192	0.38
11	A'	1216	1155	0.16
12	A'	1070	1015	7.40
13	A'	1061	1007	2.47
14	A'	1030	978	0.04
15	A'	995	945	0.04
16	A'	931	884	0.63
17	A'	808	767	0.79
18	A'	764	725	53.21
19	A'	719	683	17.14
20	A'	527	500	0.67
21	A'	480	456	8.51
22	A'	214	203	2.08
23	A"	3234	3071	25.33
24	A"	3209	3047	2.54
25	A"	3172	3011	10.23
26	A"	1644	1561	0.01
27	A"	1521	1444	13.37
28	A"	1489	1413	0.64
29	A"	1465	1391	0.23
30	A"	1351	1283	0.09
31	A"	1196	1136	0.03
32	A"	1122	1065	5.24
33	A"	1007	956	0.13
34	A"	987	937	0.00
35	A"	875	831	0.03
36	A"	629	597	0.07
37	A"	417	396	0.00
38	A"	340	323	0.23
39	A"	29i	28i	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.907	0.000
C2	0.007	0.196	1.194
C3	0.007	-1.191	1.199
C4	0.006	-1.890	0.000
C5	0.007	-1.191	-1.199
C6	0.007	0.196	-1.194
C7	-0.027	2.403	0.000
H8	0.011	0.733	2.129
H9	0.011	-1.723	2.135
H10	0.009	-2.967	0.000
H11	0.011	-1.723	-2.135
H12	0.011	0.733	-2.129
H13	-1.053	2.764	0.000
H14	0.466	2.803	0.880
H15	0.466	2.803	-0.880

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3901	2.4167	2.7977	2.4167	1.3901	1.4957	2.1363	3.3880	3.8739	3.3880	2.1363	2.1373	2.1401	2.1401
C2	1.3901		1.3873	2.4043	2.7663	2.3889	2.5092	1.0780	2.1376	3.3809	3.8432	3.3667	3.0236	2.6655	3.3631
C3	2.4167	1.3873		1.3879	2.3977	2.7663	3.7885	2.1375	1.0769	2.1424	3.3760	3.8443	4.2663	4.0330	4.5261
C4	2.7977	2.4043	1.3879		1.3879	2.4043	4.2931	3.3789	2.1415	1.0763	2.1415	3.3789	4.7731	4.7973	4.7973
C5	2.4167	2.7663	2.3977	1.3879		1.3873	3.7885	3.8443	3.3760	2.1424	1.0769	2.1375	4.2663	4.5261	4.0330
C6	1.3901	2.3889	2.7663	2.4043	1.3873		2.5092	3.3667	3.8432	3.3809	2.1376	1.0780	3.0236	3.3631	2.6655
C7	1.4957	2.5092	3.7885	4.2931	3.7885	2.5092		2.7058	4.6458	5.3693	4.6458	2.7058	1.0875	1.0854	1.0854
H8	2.1363	1.0780	2.1375	3.3789	3.8443	3.3667	2.7058		2.4567	4.2688	4.9212	4.2583	3.1286	2.4598	3.6807
H9	3.3880	2.1376	1.0769	2.1415	3.3760	3.8432	4.6458	2.4567		2.4706	4.2699	4.9212	5.0819	4.7191	5.4577
H10	3.8739	3.3809	2.1424	1.0763	2.1424	3.3809	5.3693	4.2688	2.4706		2.4706	4.2688	5.8281	5.8542	5.8542
H11	3.3880	3.8432	3.3760	2.1415	1.0769	2.1376	4.6458	4.9212	4.2699	2.4706		2.4567	5.0819	5.4577	4.7191
H12	2.1363	3.3667	3.8443	3.3789	2.1375	1.0780	2.7058	4.2583	4.9212	4.2688	2.4567		3.1286	3.6807	2.4598
H13	2.1373	3.0236	4.2663	4.7731	4.2663	3.0236	1.0875	3.1286	5.0819	5.8281	5.0819	3.1286		1.7556	1.7556
H14	2.1401	2.6655	4.0330	4.7973	4.5261	3.3631	1.0854	2.4598	4.7191	5.8542	5.4577	3.6807	1.7556		1.7605
H15	2.1401	3.3631	4.5261	4.7973	4.0330	2.6655	1.0854	3.6807	5.4577	5.8542	4.7191	2.4598	1.7556	1.7605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.947	C1	C2	H8	119.352
C1	C6	C5	120.947	C1	C6	H12	119.352
C1	C7	H13	110.674	C1	C7	H14	111.025
C1	C7	H15	111.025	C2	C1	C6	118.467
C2	C1	C7	120.759	C2	C3	C4	120.074
C2	C3	H9	119.805	C3	C2	H8	119.700
C3	C4	C5	119.490	C3	C4	H10	120.255
C4	C3	H9	120.121	C4	C5	C6	120.074
C4	C5	H11	120.121	C5	C4	H10	120.255
C5	C6	H12	119.700	C6	C1	C7	120.759
C6	C5	H11	119.805	H13	C7	H14	107.799
H13	C7	H15	107.799	H14	C7	H15	108.390

All results from a given calculation for C₆H₅CH₃ (toluene)

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

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)