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	hartrees
Energy at 0K	-270.749370
Energy at 298.15K
HF Energy	-270.749370
Nuclear repulsion energy	258.223492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3227	3056	7.45
2	A₁	3207	3037	32.20
3	A₁	3187	3018	0.02
4	A₁	3173	3005	10.60
5	A₁	1668	1580	0.73
6	A₁	1578	1495	9.93
7	A₁	1495	1415	4.68
8	A₁	1295	1226	0.63
9	A₁	1206	1143	2.23
10	A₁	986	934	1.19
11	A₁	914	865	0.63
12	A₁	860	815	0.36
13	A₁	437	414	0.27
14	A₂	1014	961	0.00
15	A₂	858	813	0.00
16	A₂	777	736	0.00
17	A₂	568	538	0.00
18	A₂	141	133	0.00
19	B₁	1029	975	0.00
20	B₁	1005	952	0.50
21	B₁	780	738	0.12
22	B₁	661	626	62.94
23	B₁	521	493	38.06
24	B₁	289	274	0.01
25	B₂	3221	3050	28.01
26	B₂	3199	3029	22.39
27	B₂	3177	3009	0.35
28	B₂	1697	1607	7.60
29	B₂	1505	1425	2.61
30	B₂	1423	1347	0.02
31	B₂	1314	1244	0.23
32	B₂	1264	1197	0.74
33	B₂	994	941	3.92
34	B₂	898	850	1.35
35	B₂	408	386	0.25
36	B₂	304i	288i	59.01

Atom	y (Å)	z (Å)
C1	0.000	1.608
C2	1.261	1.022
C3	-1.261	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	2.698
H9	2.112	1.694
H10	-2.112	1.694
H11	2.630	-0.613
H12	-2.630	-0.613
H13	1.189	-2.431
H14	-1.189	-2.431

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3903	1.3903	2.5310	2.5310	3.1406	3.1406	1.0894	2.1140	2.1140	3.4431	3.4431	4.2106	4.2106
C2	1.3903		2.5211	1.4341	3.1558	2.5260	3.1694	2.0970	1.0852	3.4392	2.1332	4.2206	3.4536	4.2333
C3	1.3903	2.5211		3.1558	1.4341	3.1694	2.5260	2.0970	3.4392	1.0852	4.2206	2.1332	4.2333	3.4536
C4	2.5310	1.4341	3.1558		3.1345	1.3592	2.5303	3.4530	2.1438	4.2234	1.0887	4.2042	2.0866	3.4359
C5	2.5310	3.1558	1.4341	3.1345		2.5303	1.3592	3.4530	4.2234	2.1438	4.2042	1.0887	3.4359	2.0866
C6	3.1406	2.5260	3.1694	1.3592	2.5303		1.4533	4.2081	3.4334	4.2341	2.0783	3.4591	1.0870	2.1532
C7	3.1406	3.1694	2.5260	2.5303	1.3592	1.4533		4.2081	4.2341	3.4334	3.4591	2.0783	2.1532	1.0870
H8	1.0894	2.0970	2.0970	3.4530	3.4530	4.2081	4.2081		2.3385	2.3385	4.2287	4.2287	5.2647	5.2647
H9	2.1140	1.0852	3.4392	2.1438	4.2234	3.4334	4.2341	2.3385		4.2245	2.3651	5.2743	4.2275	5.2834
H10	2.1140	3.4392	1.0852	4.2234	2.1438	4.2341	3.4334	2.3385	4.2245		5.2743	2.3651	5.2834	4.2275
H11	3.4431	2.1332	4.2206	1.0887	4.2042	2.0783	3.4591	4.2287	2.3651	5.2743		5.2608	2.3201	4.2296
H12	3.4431	4.2206	2.1332	4.2042	1.0887	3.4591	2.0783	4.2287	5.2743	2.3651	5.2608		4.2296	2.3201
H13	4.2106	3.4536	4.2333	2.0866	3.4359	1.0870	2.1532	5.2647	4.2275	5.2834	2.3201	4.2296		2.3773
H14	4.2106	4.2333	3.4536	3.4359	2.0866	2.1532	1.0870	5.2647	5.2834	4.2275	4.2296	2.3201	2.3773

Number	Element	Mulliken
1	C	-0.124
2	C	-0.191
3	C	-0.191
4	C	-0.137
5	C	-0.137
6	C	-0.166
7	C	-0.166
8	H	0.162
9	H	0.154
10	H	0.154
11	H	0.162
12	H	0.162
13	H	0.159
14	H	0.159

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>	185.629
(<r²>)^1/2	13.625

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)