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	hartrees
Energy at 0K	-270.782544
Energy at 298.15K	-270.790420
HF Energy	-269.761028
Nuclear repulsion energy	269.146048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3299	3073	14.88
2	A'	3277	3053	6.02
3	A'	3262	3039	8.92
4	A'	3198	2979	17.66
5	A'	3125	2911	29.59
6	A'	1713	1596	7.11
7	A'	1580	1472	11.19
8	A'	1540	1435	6.26
9	A'	1473	1373	0.24
10	A'	1271	1184	0.50
11	A'	1236	1152	0.22
12	A'	1082	1008	5.00
13	A'	1076	1003	3.13
14	A'	1031	961	0.05
15	A'	917	854	0.07
16	A'	885	824	0.46
17	A'	815	759	0.39
18	A'	734	684	95.13
19	A'	534	497	0.48
20	A'	465	433	0.97
21	A'	440	410	6.94
22	A'	200	187	2.70
23	A"	3286	3061	35.65
24	A"	3263	3039	6.38
25	A"	3218	2998	16.70
26	A"	1687	1572	0.09
27	A"	1555	1448	11.84
28	A"	1518	1415	0.19
29	A"	1390	1295	0.04
30	A"	1332	1240	0.07
31	A"	1204	1121	0.01
32	A"	1139	1061	5.08
33	A"	1030	959	0.28
34	A"	936	872	0.00
35	A"	855	797	0.03
36	A"	643	599	0.06
37	A"	397	370	0.00
38	A"	346	322	0.25
39	A"	71	66	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.913	0.000
C2	0.007	0.197	1.203
C3	0.007	-1.200	1.206
C4	0.007	-1.904	0.000
C5	0.007	-1.200	-1.206
C6	0.007	0.197	-1.203
C7	-0.031	2.422	0.000
H8	0.011	0.733	2.143
H9	0.011	-1.734	2.146
H10	0.010	-2.984	0.000
H11	0.011	-1.734	-2.146
H12	0.011	0.733	-2.143
H13	-1.057	2.789	0.000
H14	0.466	2.823	0.881
H15	0.466	2.823	-0.881

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4004	2.4332	2.8171	2.4332	1.4004	1.5088	2.1502	3.4077	3.8973	3.4077	2.1502	2.1562	2.1529	2.1529
C2	1.4004		1.3966	2.4208	2.7850	2.4064	2.5297	1.0819	2.1487	3.4007	3.8656	3.3886	3.0499	2.6853	3.3841
C3	2.4332	1.3966		1.3967	2.4126	2.7850	3.8173	2.1481	1.0806	2.1537	3.3942	3.8669	4.3013	4.0619	4.5553
C4	2.8171	2.4208	1.3967		1.3967	2.4208	4.3256	3.3979	2.1523	1.0802	2.1523	3.3979	4.8123	4.8300	4.8300
C5	2.4332	2.7850	2.4126	1.3967		1.3966	3.8173	3.8669	3.3942	2.1537	1.0806	2.1481	4.3013	4.5553	4.0619
C6	1.4004	2.4064	2.7850	2.4208	1.3966		2.5297	3.3886	3.8656	3.4007	2.1487	1.0819	3.0499	3.3841	2.6853
C7	1.5088	2.5297	3.8173	4.3256	3.8173	2.5297		2.7281	4.6772	5.4058	4.6772	2.7281	1.0903	1.0881	1.0881
H8	2.1502	1.0819	2.1481	3.3979	3.8669	3.3886	2.7281		2.4676	4.2907	4.9475	4.2852	3.1555	2.4828	3.7036
H9	3.4077	2.1487	1.0806	2.1523	3.3942	3.8656	4.6772	2.4676		2.4831	4.2912	4.9475	5.1192	4.7511	5.4896
H10	3.8973	3.4007	2.1537	1.0802	2.1537	3.4007	5.4058	4.2907	2.4831		2.4831	4.2907	5.8711	5.8911	5.8911
H11	3.4077	3.8656	3.3942	2.1523	1.0806	2.1487	4.6772	4.9475	4.2912	2.4831		2.4676	5.1192	5.4896	4.7511
H12	2.1502	3.3886	3.8669	3.3979	2.1481	1.0819	2.7281	4.2852	4.9475	4.2907	2.4676		3.1555	3.7036	2.4828
H13	2.1562	3.0499	4.3013	4.8123	4.3013	3.0499	1.0903	3.1555	5.1192	5.8711	5.1192	3.1555		1.7598	1.7598
H14	2.1529	2.6853	4.0619	4.8300	4.5553	3.3841	1.0881	2.4828	4.7511	5.8911	5.4896	3.7036	1.7598		1.7625
H15	2.1529	3.3841	4.5553	4.8300	4.0619	2.6853	1.0881	3.7036	5.4896	5.8911	4.7511	2.4828	1.7598	1.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.899	C1	C2	H8	119.488
C1	C6	C5	120.899	C1	C6	H12	119.488
C1	C7	H13	111.090	C1	C7	H14	110.958
C1	C7	H15	110.958	C2	C1	C6	118.454
C2	C1	C7	120.765	C2	C3	C4	120.140
C2	C3	H9	119.761	C3	C2	H8	119.612
C3	C4	C5	119.467	C3	C4	H10	120.267
C4	C3	H9	120.099	C4	C5	C6	120.140
C4	C5	H11	120.099	C5	C4	H10	120.267
C5	C6	H12	119.612	C6	C1	C7	120.765
C6	C5	H11	119.761	H13	C7	H14	107.766
H13	C7	H15	107.766	H14	C7	H15	108.163

All results from a given calculation for C₆H₅CH₃ (toluene)

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

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)