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	hartrees
Energy at 0K	-43.667597
Energy at 298.15K
HF Energy	-43.667597
Nuclear repulsion energy	128.756770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3178	3069	1.01
2	A₁	3165	3057	79.67
3	A₁	3130	3023	5.65
4	A₁	3116	3009	3.12
5	A₁	1637	1581	5.00
6	A₁	1538	1485	10.44
7	A₁	1452	1402	6.64
8	A₁	1255	1212	1.02
9	A₁	1175	1134	2.12
10	A₁	955	922	3.83
11	A₁	873	843	0.76
12	A₁	832	804	0.44
13	A₁	425	410	0.27
14	A₂	1001	967	0.00
15	A₂	871	841	0.00
16	A₂	778	751	0.00
17	A₂	554	535	0.00
18	A₂	163	157	0.00
19	B₁	1017	983	0.00
20	B₁	993	958	0.83
21	B₁	786	759	0.84
22	B₁	660	637	142.82
23	B₁	518	500	44.61
24	B₁	285	276	0.00
25	B₂	3166	3058	73.84
26	B₂	3147	3039	14.63
27	B₂	3115	3008	2.12
28	B₂	1636	1580	9.21
29	B₂	1461	1411	4.80
30	B₂	1382	1334	0.01
31	B₂	1277	1233	0.00
32	B₂	1225	1183	1.56
33	B₂	967	934	5.02
34	B₂	861	831	1.51
35	B₂	400	386	0.29
36	B₂	88i	85i	2.30

Atom	y (Å)	z (Å)
C1	0.000	1.639
C2	1.286	1.039
C3	-1.286	1.039
C4	1.597	-0.383
C5	-1.597	-0.383
C6	0.737	-1.475
C7	-0.737	-1.475
H8	0.000	2.738
H9	2.144	1.720
H10	-2.144	1.720
H11	2.669	-0.622
H12	-2.669	-0.622
H13	1.206	-2.467
H14	-1.206	-2.467

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4189	1.4189	2.5770	2.5770	3.2005	3.2005	1.0987	2.1460	2.1460	3.4977	3.4977	4.2791	4.2791
C2	1.4189		2.5721	1.4563	3.2152	2.5740	3.2278	2.1302	1.0953	3.4973	2.1614	4.2897	3.5069	4.3016
C3	1.4189	2.5721		3.2152	1.4563	3.2278	2.5740	2.1302	3.4973	1.0953	4.2897	2.1614	4.3016	3.5069
C4	2.5770	1.4563	3.2152		3.1945	1.3900	2.5774	3.5059	2.1731	4.2922	1.0980	4.2729	2.1196	3.4928
C5	2.5770	3.2152	1.4563	3.1945		2.5774	1.3900	3.5059	4.2922	2.1731	4.2729	1.0980	3.4928	2.1196
C6	3.2005	2.5740	3.2278	1.3900	2.5774		1.4748	4.2771	3.4912	4.3028	2.1119	3.5118	1.0965	2.1819
C7	3.2005	3.2278	2.5740	2.5774	1.3900	1.4748		4.2771	4.3028	3.4912	3.5118	2.1119	2.1819	1.0965
H8	1.0987	2.1302	2.1302	3.5059	3.5059	4.2771	4.2771		2.3738	2.3738	4.2905	4.2905	5.3422	5.3422
H9	2.1460	1.0953	3.4973	2.1731	4.2922	3.4912	4.3028	2.3738		4.2890	2.3994	5.3527	4.2901	5.3622
H10	2.1460	3.4973	1.0953	4.2922	2.1731	4.3028	3.4912	2.3738	4.2890		5.3527	2.3994	5.3622	4.2901
H11	3.4977	2.1614	4.2897	1.0980	4.2729	2.1119	3.5118	4.2905	2.3994	5.3527		5.3381	2.3544	4.2921
H12	3.4977	4.2897	2.1614	4.2729	1.0980	3.5118	2.1119	4.2905	5.3527	2.3994	5.3381		4.2921	2.3544
H13	4.2791	3.5069	4.3016	2.1196	3.4928	1.0965	2.1819	5.3422	4.2901	5.3622	2.3544	4.2921		2.4127
H14	4.2791	4.3016	3.5069	3.4928	2.1196	2.1819	1.0965	5.3422	5.3622	4.2901	4.2921	2.3544	2.4127

Number	Element	Mulliken
1	C	-0.244
2	C	-0.267
3	C	-0.267
4	C	-0.248
5	C	-0.248
6	C	-0.259
7	C	-0.259
8	H	0.249
9	H	0.262
10	H	0.262
11	H	0.252
12	H	0.252
13	H	0.258
14	H	0.258

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

using model chemistry: B3LYP/CEP-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>	153.175
(<r²>)^1/2	12.376

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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