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	hartrees
Energy at 0K	-271.446180
Energy at 298.15K	-271.454148
Nuclear repulsion energy	269.473479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3086	15.02
2	A'	3204	3065	5.90
3	A'	3189	3051	9.83
4	A'	3124	2988	16.04
5	A'	3055	2922	29.92
6	A'	1674	1602	9.08
7	A'	1536	1470	13.27
8	A'	1488	1423	7.95
9	A'	1411	1350	1.42
10	A'	1242	1188	0.82
11	A'	1204	1152	0.45
12	A'	1058	1013	3.19
13	A'	1055	1009	9.14
14	A'	1011	967	0.14
15	A'	1001	958	0.02
16	A'	912	872	0.50
17	A'	801	767	0.80
18	A'	741	708	63.03
19	A'	705	675	19.26
20	A'	521	498	0.67
21	A'	470	450	9.43
22	A'	208	199	2.50
23	A"	3213	3073	36.34
24	A"	3191	3052	7.01
25	A"	3149	3013	15.28
26	A"	1654	1582	0.20
27	A"	1504	1439	12.93
28	A"	1471	1407	0.67
29	A"	1376	1316	0.01
30	A"	1344	1285	0.02
31	A"	1179	1128	0.02
32	A"	1115	1066	6.82
33	A"	1000	956	0.07
34	A"	982	939	0.00
35	A"	857	820	0.02
36	A"	624	597	0.09
37	A"	410	393	0.01
38	A"	337	323	0.30
39	A"	31	30	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.913	0.000
C2	0.008	0.195	1.198
C3	0.008	-1.197	1.202
C4	0.007	-1.899	0.000
C5	0.008	-1.197	-1.202
C6	0.008	0.195	-1.198
C7	-0.030	2.416	0.000
H8	0.012	0.734	2.141
H9	0.012	-1.733	2.145
H10	0.010	-2.984	0.000
H11	0.012	-1.733	-2.145
H12	0.012	0.734	-2.141
H13	-1.061	2.784	0.000
H14	0.463	2.826	0.884
H15	0.463	2.826	-0.884

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3970	2.4278	2.8119	2.4278	1.3970	1.5036	2.1489	3.4062	3.8967	3.4062	2.1489	2.1536	2.1573	2.1573
C2	1.3970		1.3919	2.4128	2.7745	2.3970	2.5240	1.0864	2.1480	3.3973	3.8597	3.3833	3.0468	2.6888	3.3866
C3	2.4278	1.3919		1.3918	2.4032	2.7745	3.8076	2.1478	1.0852	2.1534	3.3893	3.8608	4.2937	4.0613	4.5546
C4	2.8119	2.4128	1.3918		1.3918	2.4128	4.3152	3.3943	2.1514	1.0848	2.1514	3.3943	4.8036	4.8291	4.8291
C5	2.4278	2.7745	2.4032	1.3918		1.3919	3.8076	3.8608	3.3893	2.1534	1.0852	2.1478	4.2937	4.5546	4.0613
C6	1.3970	2.3970	2.7745	2.4128	1.3919		2.5240	3.3833	3.8597	3.3973	2.1480	1.0864	3.0468	3.3866	2.6888
C7	1.5036	2.5240	3.8076	4.3152	3.8076	2.5240		2.7231	4.6710	5.4000	4.6710	2.7231	1.0951	1.0923	1.0923
H8	2.1489	1.0864	2.1478	3.3943	3.8608	3.3833	2.7231		2.4676	4.2909	4.9460	4.2830	3.1528	2.4819	3.7060
H9	3.4062	2.1480	1.0852	2.1514	3.3893	3.8597	4.6710	2.4676		2.4830	4.2900	4.9460	5.1148	4.7520	5.4926
H10	3.8967	3.3973	2.1534	1.0848	2.1534	3.3973	5.4000	4.2909	2.4830		2.4830	4.2909	5.8667	5.8946	5.8946
H11	3.4062	3.8597	3.3893	2.1514	1.0852	2.1480	4.6710	4.9460	4.2900	2.4830		2.4676	5.1148	5.4926	4.7520
H12	2.1489	3.3833	3.8608	3.3943	2.1478	1.0864	2.7231	4.2830	4.9460	4.2909	2.4676		3.1528	3.7060	2.4819
H13	2.1536	3.0468	4.2937	4.8036	4.2937	3.0468	1.0951	3.1528	5.1148	5.8667	5.1148	3.1528		1.7626	1.7626
H14	2.1573	2.6888	4.0613	4.8291	4.5546	3.3866	1.0923	2.4819	4.7520	5.8946	5.4926	3.7060	1.7626		1.7685
H15	2.1573	3.3866	4.5546	4.8291	4.0613	2.6888	1.0923	3.7060	5.4926	5.8946	4.7520	2.4819	1.7626	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.044	C1	C2	H8	119.314
C1	C6	C5	121.044	C1	C6	H12	119.314
C1	C7	H13	110.963	C1	C7	H14	111.425
C1	C7	H15	111.425	C2	C1	C6	118.167
C2	C1	C7	120.911	C2	C3	C4	120.175
C2	C3	H9	119.747	C3	C2	H8	119.642
C3	C4	C5	119.394	C3	C4	H10	120.303
C4	C3	H9	120.077	C4	C5	C6	120.175
C4	C5	H11	120.077	C5	C4	H10	120.303
C5	C6	H12	119.642	C6	C1	C7	120.911
C6	C5	H11	119.747	H13	C7	H14	107.369
H13	C7	H15	107.369	H14	C7	H15	108.095

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: B1B95/6-31+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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Number	Element	Mulliken
1	C	0.442
2	C	-0.297
3	C	-0.103
4	C	-0.154
5	C	-0.103
6	C	-0.297
7	C	-0.698
8	H	0.137
9	H	0.143
10	H	0.143
11	H	0.143
12	H	0.137
13	H	0.179
14	H	0.163
15	H	0.163

	x	y	z	Total
	-0.048	0.411	0.000	0.414
CHELPG
AIM
ESP

	x	y	z
x	7.251	-0.105	0.000
y	-0.105	14.625	0.000
z	0.000	0.000	12.819

<r²>	200.675
(<r²>)^1/2	14.166

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)