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	hartrees
Energy at 0K	-268.864179
Energy at 298.15K	-268.872152
HF Energy	-268.236135
Nuclear repulsion energy	267.062352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3050	12.63
2	A'	3191	3025	4.15
3	A'	3175	3010	7.23
4	A'	3143	2980	16.51
5	A'	3078	2918	17.75
6	A'	1611	1527	3.26
7	A'	1588	1506	5.98
8	A'	1543	1463	11.12
9	A'	1488	1410	3.71
10	A'	1252	1187	0.21
11	A'	1227	1163	0.22
12	A'	1119	1061	7.54
13	A'	1061	1005	1.51
14	A'	1025	971	0.39
15	A'	925	877	0.00
16	A'	876	830	0.15
17	A'	795	754	0.40
18	A'	725	688	81.02
19	A'	667	632	1.01
20	A'	538	510	0.62
21	A'	466	442	8.72
22	A'	207	196	2.76
23	A"	3202	3035	27.55
24	A"	3175	3010	6.65
25	A"	3153	2989	10.71
26	A"	1609	1526	3.23
27	A"	1581	1498	6.81
28	A"	1498	1420	4.90
29	A"	1401	1329	0.39
30	A"	1322	1253	0.00
31	A"	1240	1176	0.08
32	A"	1133	1074	4.18
33	A"	1031	977	0.01
34	A"	921	874	0.00
35	A"	842	798	0.03
36	A"	659	625	0.09
37	A"	413	392	0.00
38	A"	348	330	0.36
39	A"	36	34	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.917	0.000
C2	0.006	0.197	1.212
C3	0.006	-1.209	1.215
C4	0.005	-1.916	0.000
C5	0.006	-1.209	-1.215
C6	0.006	0.197	-1.212
C7	-0.028	2.444	0.000
H8	0.011	0.740	2.156
H9	0.009	-1.748	2.159
H10	0.008	-3.003	0.000
H11	0.009	-1.748	-2.159
H12	0.011	0.740	-2.156
H13	-1.061	2.810	0.000
H14	0.477	2.840	0.888
H15	0.477	2.840	-0.888

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4094	2.4481	2.8327	2.4481	1.4094	1.5277	2.1631	3.4294	3.9194	3.4294	2.1631	2.1746	2.1699	2.1699
C2	1.4094		1.4057	2.4360	2.8047	2.4238	2.5531	1.0888	2.1633	3.4217	3.8918	3.4112	3.0719	2.7041	3.4083
C3	2.4481	1.4057		1.4061	2.4303	2.8047	3.8495	2.1634	1.0871	2.1670	3.4170	3.8935	4.3321	4.0891	4.5866
C4	2.8327	2.4360	1.4061		1.4061	2.4360	4.3602	3.4206	2.1656	1.0867	2.1656	3.4206	4.8451	4.8613	4.8613
C5	2.4481	2.8047	2.4303	1.4061		1.4057	3.8495	3.8935	3.4170	2.1670	1.0871	2.1634	4.3321	4.5866	4.0891
C6	1.4094	2.4238	2.8047	2.4360	1.4057		2.5531	3.4112	3.8918	3.4217	2.1633	1.0888	3.0719	3.4083	2.7041
C7	1.5277	2.5531	3.8495	4.3602	3.8495	2.5531		2.7485	4.7153	5.4469	4.7153	2.7485	1.0965	1.0957	1.0957
H8	2.1631	1.0888	2.1634	3.4206	3.8935	3.4112	2.7485		2.4875	4.3190	4.9805	4.3117	3.1759	2.4973	3.7274
H9	3.4294	2.1633	1.0871	2.1656	3.4170	3.8918	4.7153	2.4875		2.4973	4.3180	4.9805	5.1560	4.7836	5.5274
H10	3.9194	3.4217	2.1670	1.0867	2.1670	3.4217	5.4469	4.3190	2.4973		2.4973	4.3190	5.9105	5.9286	5.9286
H11	3.4294	3.8918	3.4170	2.1656	1.0871	2.1633	4.7153	4.9805	4.3180	2.4973		2.4875	5.1560	5.5274	4.7836
H12	2.1631	3.4112	3.8935	3.4206	2.1634	1.0888	2.7485	4.3117	4.9805	4.3190	2.4875		3.1759	3.7274	2.4973
H13	2.1746	3.0719	4.3321	4.8451	4.3321	3.0719	1.0965	3.1759	5.1560	5.9105	5.1560	3.1759		1.7766	1.7766
H14	2.1699	2.7041	4.0891	4.8613	4.5866	3.4083	1.0957	2.4973	4.7836	5.9286	5.5274	3.7274	1.7766		1.7760
H15	2.1699	3.4083	4.5866	4.8613	4.0891	2.7041	1.0957	3.7274	5.5274	5.9286	4.7836	2.4973	1.7766	1.7760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.833	C1	C2	H8	119.413
C1	C6	C5	120.833	C1	C6	H12	119.413
C1	C7	H13	110.857	C1	C7	H14	110.527
C1	C7	H15	110.527	C2	C1	C6	118.602
C2	C1	C7	120.688	C2	C3	C4	120.076
C2	C3	H9	119.876	C3	C2	H8	119.753
C3	C4	C5	119.581	C3	C4	H10	120.209
C4	C3	H9	120.048	C4	C5	C6	120.076
C4	C5	H11	120.048	C5	C4	H10	120.209
C5	C6	H12	119.753	C6	C1	C7	120.688
C6	C5	H11	119.876	H13	C7	H14	108.279
H13	C7	H15	108.279	H14	C7	H15	108.282

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: MP2=FULL/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)