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	hartrees
Energy at 0K	-268.905971
Energy at 298.15K	-268.913927
HF Energy	-268.235178
Nuclear repulsion energy	266.663589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3073	13.65
2	A'	3145	3048	6.48
3	A'	3130	3033	7.12
4	A'	3077	2982	19.78
5	A'	3022	2929	20.07
6	A'	1618	1568	3.56
7	A'	1568	1519	5.67
8	A'	1541	1493	10.69
9	A'	1473	1428	3.16
10	A'	1241	1203	0.25
11	A'	1217	1179	0.11
12	A'	1108	1073	6.58
13	A'	1055	1023	1.31
14	A'	1021	989	0.25
15	A'	939	910	0.00
16	A'	885	857	0.27
17	A'	791	766	0.40
18	A'	727	705	74.06
19	A'	678	657	3.43
20	A'	534	518	0.60
21	A'	464	450	8.62
22	A'	207	200	2.59
23	A"	3155	3058	32.77
24	A"	3131	3034	4.99
25	A"	3090	2995	13.99
26	A"	1603	1553	0.07
27	A"	1571	1522	9.80
28	A"	1495	1448	4.17
29	A"	1394	1351	0.25
30	A"	1261	1223	0.07
31	A"	1183	1147	0.02
32	A"	1118	1083	3.74
33	A"	1019	987	0.02
34	A"	938	909	0.00
35	A"	846	820	0.02
36	A"	656	635	0.08
37	A"	410	398	0.00
38	A"	346	335	0.31
39	A"	25	24	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.916	0.000
C2	0.006	0.197	1.213
C3	0.006	-1.210	1.216
C4	0.005	-1.919	0.000
C5	0.006	-1.210	-1.216
C6	0.006	0.197	-1.213
C7	-0.026	2.449	0.000
H8	0.011	0.741	2.160
H9	0.009	-1.751	2.163
H10	0.008	-3.008	0.000
H11	0.009	-1.751	-2.163
H12	0.011	0.741	-2.160
H13	-1.064	2.816	0.000
H14	0.480	2.847	0.891
H15	0.480	2.847	-0.891

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4102	2.4493	2.8345	2.4493	1.4102	1.5336	2.1666	3.4336	3.9244	3.4336	2.1666	2.1813	2.1787	2.1787
C2	1.4102		1.4070	2.4384	2.8071	2.4261	2.5585	1.0917	2.1669	3.4271	3.8974	3.4162	3.0785	2.7114	3.4171
C3	2.4493	1.4070		1.4073	2.4320	2.8071	3.8562	2.1672	1.0903	2.1708	3.4217	3.8988	4.3398	4.0976	4.5963
C4	2.8345	2.4384	1.4073		1.4073	2.4384	4.3678	3.4257	2.1691	1.0899	2.1691	3.4257	4.8538	4.8713	4.8713
C5	2.4493	2.8071	2.4320	1.4073		1.4070	3.8562	3.8988	3.4217	2.1708	1.0903	2.1672	4.3398	4.5963	4.0976
C6	1.4102	2.4261	2.8071	2.4384	1.4070		2.5585	3.4162	3.8974	3.4271	2.1669	1.0917	3.0785	3.4171	2.7114
C7	1.5336	2.5585	3.8562	4.3678	3.8562	2.5585		2.7537	4.7244	5.4577	4.7244	2.7537	1.1008	1.0997	1.0997
H8	2.1666	1.0917	2.1672	3.4257	3.8988	3.4162	2.7537		2.4919	4.3267	4.9890	4.3190	3.1820	2.5028	3.7368
H9	3.4336	2.1669	1.0903	2.1691	3.4217	3.8974	4.7244	2.4919		2.5016	4.3253	4.9890	5.1658	4.7937	5.5398
H10	3.9244	3.4271	2.1708	1.0899	2.1708	3.4271	5.4577	4.3267	2.5016		2.5016	4.3267	5.9221	5.9416	5.9416
H11	3.4336	3.8974	3.4217	2.1691	1.0903	2.1669	4.7244	4.9890	4.3253	2.5016		2.4919	5.1658	5.5398	4.7937
H12	2.1666	3.4162	3.8988	3.4257	2.1672	1.0917	2.7537	4.3190	4.9890	4.3267	2.4919		3.1820	3.7368	2.5028
H13	2.1813	3.0785	4.3398	4.8538	4.3398	3.0785	1.1008	3.1820	5.1658	5.9221	5.1658	3.1820		1.7835	1.7835
H14	2.1787	2.7114	4.0976	4.8713	4.5963	3.4171	1.0997	2.5028	4.7937	5.9416	5.5398	3.7368	1.7835		1.7826
H15	2.1787	3.4171	4.5963	4.8713	4.0976	2.7114	1.0997	3.7368	5.5398	5.9416	4.7937	2.5028	1.7835	1.7826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.781	C1	C2	H8	119.445
C1	C6	C5	120.781	C1	C6	H12	119.445
C1	C7	H13	110.716	C1	C7	H14	110.581
C1	C7	H15	110.581	C2	C1	C6	118.677
C2	C1	C7	120.652	C2	C3	C4	120.102
C2	C3	H9	119.859	C3	C2	H8	119.773
C3	C4	C5	119.557	C3	C4	H10	120.221
C4	C3	H9	120.039	C4	C5	C6	120.102
C4	C5	H11	120.039	C5	C4	H10	120.221
C5	C6	H12	119.773	C6	C1	C7	120.652
C6	C5	H11	119.859	H13	C7	H14	108.290
H13	C7	H15	108.290	H14	C7	H15	108.297

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: QCISD/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: QCISD/3-21G

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)