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	hartrees
Energy at 0K	-270.472248
Energy at 298.15K
HF Energy	-270.472248
Nuclear repulsion energy	255.911837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3139	3096	4.43
2	A₁	3124	3081	59.34
3	A₁	3089	3046	3.67
4	A₁	3081	3038	10.40
5	A₁	1610	1588	4.09
6	A₁	1525	1504	11.58
7	A₁	1466	1446	4.24
8	A₁	1285	1267	0.76
9	A₁	1191	1174	2.25
10	A₁	955	942	2.38
11	A₁	908	896	0.54
12	A₁	842	831	0.13
13	A₁	444	438	0.19
14	A₂	975	962	0.00
15	A₂	836	825	0.00
16	A₂	751	741	0.00
17	A₂	554	546	0.00
18	A₂	158	155	0.00
19	B₁	986	973	0.00
20	B₁	968	955	0.59
21	B₁	761	750	0.56
22	B₁	646	637	75.38
23	B₁	511	504	44.92
24	B₁	280	276	0.00
25	B₂	3128	3085	46.18
26	B₂	3108	3065	24.35
27	B₂	3083	3040	7.71
28	B₂	1615	1593	8.43
29	B₂	1477	1457	2.62
30	B₂	1413	1394	0.00
31	B₂	1294	1276	0.00
32	B₂	1245	1228	1.19
33	B₂	970	956	5.60
34	B₂	904	891	1.23
35	B₂	417	411	0.26
36	B₂	73i	72i	33.19

Atom	y (Å)	z (Å)
C1	0.000	1.623
C2	1.274	1.029
C3	-1.274	1.029
C4	1.582	-0.379
C5	-1.582	-0.379
C6	0.729	-1.462
C7	-0.729	-1.462
H8	0.000	2.722
H9	2.132	1.707
H10	-2.132	1.707
H11	2.654	-0.614
H12	-2.654	-0.614
H13	1.195	-2.454
H14	-1.195	-2.454

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4054	1.4054	2.5518	2.5518	3.1703	3.1703	1.0986	2.1341	2.1341	3.4716	3.4716	4.2489	4.2489
C2	1.4054		2.5472	1.4413	3.1839	2.5498	3.1964	2.1184	1.0945	3.4729	2.1463	4.2579	3.4842	4.2692
C3	1.4054	2.5472		3.1839	1.4413	3.1964	2.5498	2.1184	3.4729	1.0945	4.2579	2.1463	4.2692	3.4842
C4	2.5518	1.4413	3.1839		3.1643	1.3786	2.5527	3.4810	2.1576	4.2604	1.0978	4.2432	2.1113	3.4668
C5	2.5518	3.1839	1.4413	3.1643		2.5527	1.3786	3.4810	4.2604	2.1576	4.2432	1.0978	3.4668	2.1113
C6	3.1703	2.5498	3.1964	1.3786	2.5527		1.4588	4.2470	3.4661	4.2703	2.1036	3.4885	1.0960	2.1649
C7	3.1703	3.1964	2.5498	2.5527	1.3786	1.4588		4.2470	4.2703	3.4661	3.4885	2.1036	2.1649	1.0960
H8	1.0986	2.1184	2.1184	3.4810	3.4810	4.2470	4.2470		2.3615	2.3615	4.2632	4.2632	5.3122	5.3122
H9	2.1341	1.0945	3.4729	2.1576	4.2604	3.4661	4.2703	2.3615		4.2649	2.3795	5.3202	4.2660	5.3282
H10	2.1341	3.4729	1.0945	4.2604	2.1576	4.2703	3.4661	2.3615	4.2649		5.3202	2.3795	5.3282	4.2660
H11	3.4716	2.1463	4.2579	1.0978	4.2432	2.1036	3.4885	4.2632	2.3795	5.3202		5.3090	2.3488	4.2665
H12	3.4716	4.2579	2.1463	4.2432	1.0978	3.4885	2.1036	4.2632	5.3202	2.3795	5.3090		4.2665	2.3488
H13	4.2489	3.4842	4.2692	2.1113	3.4668	1.0960	2.1649	5.3122	4.2660	5.3282	2.3488	4.2665		2.3895
H14	4.2489	4.2692	3.4842	3.4668	2.1113	2.1649	1.0960	5.3122	5.3282	4.2660	4.2665	2.3488	2.3895

Number	Element	Mulliken
1	C	-0.111
2	C	-0.151
3	C	-0.151
4	C	-0.118
5	C	-0.118
6	C	-0.136
7	C	-0.136
8	H	0.136
9	H	0.127
10	H	0.127
11	H	0.135
12	H	0.135
13	H	0.131
14	H	0.131

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

using model chemistry: PBEPBE/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>	188.554
(<r²>)^1/2	13.732

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

using model chemistry: PBEPBE/6-31G

States and conformations

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