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	hartrees
Energy at 0K	-270.732720
Energy at 298.15K
HF Energy	-269.753265
Nuclear repulsion energy	269.229226

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.912	0.000
C2	0.007	0.196	1.203
C3	0.007	-1.199	1.206
C4	0.007	-1.902	0.000
C5	0.007	-1.199	-1.206
C6	0.007	0.196	-1.203
C7	-0.029	2.421	0.000
H8	0.010	0.734	2.143
H9	0.010	-1.734	2.145
H10	0.009	-2.983	0.000
H11	0.010	-1.734	-2.145
H12	0.010	0.734	-2.143
H13	-1.056	2.789	0.000
H14	0.467	2.824	0.881
H15	0.467	2.824	-0.881

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3998	2.4314	2.8145	2.4314	1.3998	1.5096	2.1500	3.4067	3.8954	3.4067	2.1500	2.1571	2.1549	2.1549
C2	1.3998		1.3955	2.4190	2.7837	2.4058	2.5296	1.0825	2.1482	3.3995	3.8650	3.3884	3.0492	2.6871	3.3855
C3	2.4314	1.3955		1.3958	2.4115	2.7837	3.8162	2.1480	1.0813	2.1533	3.3937	3.8662	4.2997	4.0625	4.5558
C4	2.8145	2.4190	1.3958		1.3958	2.4190	4.3238	3.3970	2.1521	1.0809	2.1521	3.3970	4.8100	4.8300	4.8300
C5	2.4314	2.7837	2.4115	1.3958		1.3955	3.8162	3.8662	3.3937	2.1533	1.0813	2.1480	4.2997	4.5558	4.0625
C6	1.3998	2.4058	2.7837	2.4190	1.3955		2.5296	3.3884	3.8650	3.3995	2.1482	1.0825	3.0492	3.3855	2.6871
C7	1.5096	2.5296	3.8162	4.3238	3.8162	2.5296		2.7277	4.6767	5.4047	4.6767	2.7277	1.0908	1.0886	1.0886
H8	2.1500	1.0825	2.1480	3.3970	3.8662	3.3884	2.7277		2.4678	4.2903	4.9475	4.2852	3.1545	2.4837	3.7045
H9	3.4067	2.1482	1.0813	2.1521	3.3937	3.8650	4.6767	2.4678		2.4827	4.2910	4.9475	5.1183	4.7522	5.4907
H10	3.8954	3.3995	2.1533	1.0809	2.1533	3.3995	5.4047	4.2903	2.4827		2.4827	4.2903	5.8696	5.8917	5.8917
H11	3.4067	3.8650	3.3937	2.1521	1.0813	2.1482	4.6767	4.9475	4.2910	2.4827		2.4678	5.1183	5.4907	4.7522
H12	2.1500	3.3884	3.8662	3.3970	2.1480	1.0825	2.7277	4.2852	4.9475	4.2903	2.4678		3.1545	3.7045	2.4837
H13	2.1571	3.0492	4.2997	4.8100	4.2997	3.0492	1.0908	3.1545	5.1183	5.8696	5.1183	3.1545		1.7599	1.7599
H14	2.1549	2.6871	4.0625	4.8300	4.5558	3.3855	1.0886	2.4837	4.7522	5.8917	5.4907	3.7045	1.7599		1.7629
H15	2.1549	3.3855	4.5558	4.8300	4.0625	2.6871	1.0886	3.7045	5.4907	5.8917	4.7522	2.4837	1.7599	1.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.874	C1	C2	H8	119.477
C1	C6	C5	120.874	C1	C6	H12	119.477
C1	C7	H13	111.079	C1	C7	H14	111.032
C1	C7	H15	111.032	C2	C1	C6	118.486
C2	C1	C7	120.746	C2	C3	C4	120.134
C2	C3	H9	119.763	C3	C2	H8	119.649
C3	C4	C5	119.498	C3	C4	H10	120.251
C4	C3	H9	120.103	C4	C5	C6	120.134
C4	C5	H11	120.103	C5	C4	H10	120.251
C5	C6	H12	119.649	C6	C1	C7	120.746
C6	C5	H11	119.763	H13	C7	H14	107.709
H13	C7	H15	107.709	H14	C7	H15	108.132

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: MP3/6-31+G**

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: MP3/6-31+G**

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)