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	hartrees
Energy at 0K	-270.758239
Energy at 298.15K
HF Energy	-270.758239
Nuclear repulsion energy	258.261657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3220	3060	7.59
2	A₁	3198	3040	31.04
3	A₁	3178	3020	0.01
4	A₁	3164	3007	10.63
5	A₁	1666	1583	0.83
6	A₁	1573	1495	9.94
7	A₁	1485	1412	4.80
8	A₁	1288	1224	0.59
9	A₁	1202	1142	2.29
10	A₁	984	935	1.23
11	A₁	912	866	0.63
12	A₁	859	816	0.38
13	A₁	436	414	0.28
14	A₂	1013	963	0.00
15	A₂	859	817	0.00
16	A₂	778	740	0.00
17	A₂	568	539	0.00
18	A₂	141	134	0.00
19	B₁	1028	977	0.00
20	B₁	1004	954	0.51
21	B₁	780	742	0.11
22	B₁	661	628	61.05
23	B₁	520	495	36.91
24	B₁	289	274	0.00
25	B₂	3213	3054	25.73
26	B₂	3190	3032	23.48
27	B₂	3167	3010	0.29
28	B₂	1692	1608	7.52
29	B₂	1495	1421	2.74
30	B₂	1413	1343	0.01
31	B₂	1308	1243	0.29
32	B₂	1257	1195	0.83
33	B₂	992	943	4.02
34	B₂	896	851	1.42
35	B₂	407	387	0.27
36	B₂	304i	289i	59.32

Atom	y (Å)	z (Å)
C1	0.000	1.608
C2	1.260	1.022
C3	-1.260	1.022
C4	1.567	-0.379
C5	-1.567	-0.379
C6	0.727	-1.447
C7	-0.727	-1.447
H8	0.000	2.697
H9	2.112	1.694
H10	-2.112	1.694
H11	2.630	-0.614
H12	-2.630	-0.614
H13	1.189	-2.430
H14	-1.189	-2.430

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3901	1.3901	2.5306	2.5306	3.1402	3.1402	1.0891	2.1133	2.1133	3.4426	3.4426	4.2097	4.2097
C2	1.3901		2.5209	1.4340	3.1554	2.5258	3.1691	2.0966	1.0848	3.4384	2.1330	4.2200	3.4529	4.2328
C3	1.3901	2.5209		3.1554	1.4340	3.1691	2.5258	2.0966	3.4384	1.0848	4.2200	2.1330	4.2328	3.4529
C4	2.5306	1.4340	3.1554		3.1340	1.3589	2.5300	3.4523	2.1437	4.2226	1.0884	4.2034	2.0859	3.4355
C5	2.5306	3.1554	1.4340	3.1340		2.5300	1.3589	3.4523	4.2226	2.1437	4.2034	1.0884	3.4355	2.0859
C6	3.1402	2.5258	3.1691	1.3589	2.5300		1.4533	4.2073	3.4330	4.2335	2.0776	3.4584	1.0866	2.1532
C7	3.1402	3.1691	2.5258	2.5300	1.3589	1.4533		4.2073	4.2335	3.4330	3.4584	2.0776	2.1532	1.0866
H8	1.0891	2.0966	2.0966	3.4523	3.4523	4.2073	4.2073		2.3376	2.3376	4.2282	4.2282	5.2635	5.2635
H9	2.1133	1.0848	3.4384	2.1437	4.2226	3.4330	4.2335	2.3376		4.2231	2.3654	5.2733	4.2266	5.2826
H10	2.1133	3.4384	1.0848	4.2226	2.1437	4.2335	3.4330	2.3376	4.2231		5.2733	2.3654	5.2826	4.2266
H11	3.4426	2.1330	4.2200	1.0884	4.2034	2.0776	3.4584	4.2282	2.3654	5.2733		5.2597	2.3188	4.2289
H12	3.4426	4.2200	2.1330	4.2034	1.0884	3.4584	2.0776	4.2282	5.2733	2.3654	5.2597		4.2289	2.3188
H13	4.2097	3.4529	4.2328	2.0859	3.4355	1.0866	2.1532	5.2635	4.2266	5.2826	2.3188	4.2289		2.3779
H14	4.2097	4.2328	3.4529	3.4355	2.0859	2.1532	1.0866	5.2635	5.2826	4.2266	4.2289	2.3188	2.3779

Number	Element	Mulliken
1	C	-0.081
2	C	-0.150
3	C	-0.150
4	C	-0.095
5	C	-0.095
6	C	-0.125
7	C	-0.125
8	H	0.121
9	H	0.112
10	H	0.112
11	H	0.120
12	H	0.120
13	H	0.117
14	H	0.117

All results from a given calculation for C₇H₇ (cycloheptatrienyl radical)

using model chemistry: M06-2X/6-31G**

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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<r²>	185.588
(<r²>)^1/2	13.623

All results from a given calculation for C7H7 (cycloheptatrienyl radical)

using model chemistry: M06-2X/6-31G**

States and conformations

All results from a given calculation for C₇H₇ (cycloheptatrienyl radical)