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	hartrees
Energy at 0K	-269.325788
Energy at 298.15K
HF Energy	-269.325788
Nuclear repulsion energy	258.514853

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3133	3074	3.35
2	A₁	3120	3062	20.82
3	A₁	3088	3030	2.22
4	A₁	3080	3023	7.10
5	A₁	1649	1618	6.49
6	A₁	1534	1505	12.20
7	A₁	1431	1404	4.87
8	A₁	1239	1216	0.72
9	A₁	1172	1151	2.01
10	A₁	970	952	2.46
11	A₁	892	875	0.34
12	A₁	858	842	0.42
13	A₁	430	422	0.22
14	A₂	956	938	0.00
15	A₂	819	804	0.00
16	A₂	735	721	0.00
17	A₂	554	544	0.00
18	A₂	145	142	0.00
19	B₁	970	952	0.00
20	B₁	951	933	0.58
21	B₁	746	732	0.41
22	B₁	638	626	51.99
23	B₁	501	492	43.47
24	B₁	279	274	0.00
25	B₂	3126	3068	13.56
26	B₂	3107	3049	13.18
27	B₂	3082	3025	6.96
28	B₂	1638	1608	9.77
29	B₂	1442	1415	2.26
30	B₂	1352	1327	0.00
31	B₂	1252	1229	0.36
32	B₂	1213	1190	1.12
33	B₂	985	967	8.16
34	B₂	892	876	4.15
35	B₂	402	394	0.35
36	B₂	53i	52i	69.14

Atom	y (Å)	z (Å)
C1	0.000	1.602
C2	1.260	1.017
C3	-1.260	1.017
C4	1.563	-0.373
C5	-1.563	-0.373
C6	0.720	-1.446
C7	-0.720	-1.446
H8	0.000	2.702
H9	2.118	1.698
H10	-2.118	1.698
H11	2.635	-0.613
H12	-2.635	-0.613
H13	1.190	-2.436
H14	-1.190	-2.436

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3892	1.3892	2.5187	2.5187	3.1319	3.1319	1.0994	2.1199	2.1199	3.4422	3.4422	4.2103	4.2103
C2	1.3892		2.5200	1.4228	3.1465	2.5216	3.1599	2.1036	1.0949	3.4457	2.1323	4.2221	3.4542	4.2343
C3	1.3892	2.5200		3.1465	1.4228	3.1599	2.5216	2.1036	3.4457	1.0949	4.2221	2.1323	4.2343	3.4542
C4	2.5187	1.4228	3.1465		3.1254	1.3644	2.5219	3.4490	2.1438	4.2230	1.0986	4.2043	2.0967	3.4401
C5	2.5187	3.1465	1.4228	3.1254		2.5219	1.3644	3.4490	4.2230	2.1438	4.2043	1.0986	3.4401	2.0967
C6	3.1319	2.5216	3.1599	1.3644	2.5219		1.4392	4.2095	3.4404	4.2346	2.0885	3.4563	1.0965	2.1512
C7	3.1319	3.1599	2.5216	2.5219	1.3644	1.4392		4.2095	4.2346	3.4404	3.4563	2.0885	2.1512	1.0965
H8	1.0994	2.1036	2.1036	3.4490	3.4490	4.2095	4.2095		2.3438	2.3438	4.2341	4.2341	5.2740	5.2740
H9	2.1199	1.0949	3.4457	2.1438	4.2230	3.4404	4.2346	2.3438		4.2356	2.3675	5.2844	4.2368	5.2945
H10	2.1199	3.4457	1.0949	4.2230	2.1438	4.2346	3.4404	2.3438	4.2356		5.2844	2.3675	5.2945	4.2368
H11	3.4422	2.1323	4.2221	1.0986	4.2043	2.0885	3.4563	4.2341	2.3675	5.2844		5.2696	2.3266	4.2373
H12	3.4422	4.2221	2.1323	4.2043	1.0986	3.4563	2.0885	4.2341	5.2844	2.3675	5.2696		4.2373	2.3266
H13	4.2103	3.4542	4.2343	2.0967	3.4401	1.0965	2.1512	5.2740	4.2368	5.2945	2.3266	4.2373		2.3800
H14	4.2103	4.2343	3.4542	3.4401	2.0967	2.1512	1.0965	5.2740	5.2945	4.2368	4.2373	2.3266	2.3800

Number	Element	Mulliken
1	C	-0.085
2	C	-0.143
3	C	-0.143
4	C	-0.095
5	C	-0.095
6	C	-0.121
7	C	-0.121
8	H	0.119
9	H	0.110
10	H	0.110
11	H	0.118
12	H	0.118
13	H	0.114
14	H	0.114

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

using model chemistry: LSDA/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>	185.016
(<r²>)^1/2	13.602

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

using model chemistry: LSDA/6-31G**

States and conformations

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