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	hartrees
Energy at 0K	-269.088818
Energy at 298.15K
HF Energy	-269.088818
Nuclear repulsion energy	258.270982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3218	3089	2.48
2	A₁	3206	3077	31.42
3	A₁	3170	3043	3.53
4	A₁	3164	3037	5.14
5	A₁	1645	1579	0.79
6	A₁	1562	1499	13.21
7	A₁	1514	1453	8.25
8	A₁	1343	1289	1.00
9	A₁	1219	1171	1.92
10	A₁	966	928	2.72
11	A₁	938	900	0.57
12	A₁	854	820	0.12
13	A₁	456	438	0.22
14	A₂	1018	977	0.00
15	A₂	859	824	0.00
16	A₂	774	743	0.00
17	A₂	571	548	0.00
18	A₂	150	144	0.00
19	B₁	1027	986	0.02
20	B₁	1008	968	0.47
21	B₁	782	750	1.07
22	B₁	659	632	99.47
23	B₁	525	504	58.46
24	B₁	285	274	0.00
25	B₂	3209	3080	23.59
26	B₂	3190	3062	14.77
27	B₂	3165	3038	4.86
28	B₂	1662	1595	10.17
29	B₂	1527	1466	6.81
30	B₂	1469	1411	0.01
31	B₂	1354	1300	0.05
32	B₂	1290	1238	0.96
33	B₂	983	944	4.40
34	B₂	929	891	0.74
35	B₂	428	411	0.25
36	B₂	94	90	9.28

Atom	y (Å)	z (Å)
C1	0.000	1.609
C2	1.260	1.021
C3	-1.260	1.021
C4	1.567	-0.378
C5	-1.567	-0.378
C6	0.726	-1.447
C7	-0.726	-1.447
H8	0.000	2.698
H9	2.113	1.692
H10	-2.113	1.692
H11	2.631	-0.609
H12	-2.631	-0.609
H13	1.185	-2.432
H14	-1.185	-2.432

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3909	1.3909	2.5308	2.5308	3.1405	3.1405	1.0896	2.1147	2.1147	3.4413	3.4413	4.2110	4.2110
C2	1.3909		2.5207	1.4321	3.1548	2.5244	3.1676	2.0985	1.0856	3.4397	2.1295	4.2192	3.4536	4.2308
C3	1.3909	2.5207		3.1548	1.4321	3.1676	2.5244	2.0985	3.4397	1.0856	4.2192	2.1295	4.2308	3.4536
C4	2.5308	1.4321	3.1548		3.1347	1.3597	2.5301	3.4529	2.1414	4.2229	1.0888	4.2051	2.0893	3.4340
C5	2.5308	3.1548	1.4321	3.1347		2.5301	1.3597	3.4529	4.2229	2.1414	4.2051	1.0888	3.4340	2.0893
C6	3.1405	2.5244	3.1676	1.3597	2.5301		1.4524	4.2081	3.4318	4.2326	2.0814	3.4606	1.0870	2.1501
C7	3.1405	3.1676	2.5244	2.5301	1.3597	1.4524		4.2081	4.2326	3.4318	3.4606	2.0814	2.1501	1.0870
H8	1.0896	2.0985	2.0985	3.4529	3.4529	4.2081	4.2081		2.3403	2.3403	4.2264	4.2264	5.2656	5.2656
H9	2.1147	1.0856	3.4397	2.1414	4.2229	3.4318	4.2326	2.3403		4.2261	2.3589	5.2732	4.2278	5.2808
H10	2.1147	3.4397	1.0856	4.2229	2.1414	4.2326	3.4318	2.3403	4.2261		5.2732	2.3589	5.2808	4.2278
H11	3.4413	2.1295	4.2192	1.0888	4.2051	2.0814	3.4606	4.2264	2.3589	5.2732		5.2630	2.3277	4.2294
H12	3.4413	4.2192	2.1295	4.2051	1.0888	3.4606	2.0814	4.2264	5.2732	2.3589	5.2630		4.2294	2.3277
H13	4.2110	3.4536	4.2308	2.0893	3.4340	1.0870	2.1501	5.2656	4.2278	5.2808	2.3277	4.2294		2.3693
H14	4.2110	4.2308	3.4536	3.4340	2.0893	2.1501	1.0870	5.2656	5.2808	4.2278	4.2294	2.3277	2.3693

Number	Element	Mulliken
1	C	-0.191
2	C	-0.245
3	C	-0.245
4	C	-0.201
5	C	-0.201
6	C	-0.226
7	C	-0.226
8	H	0.224
9	H	0.214
10	H	0.214
11	H	0.223
12	H	0.223
13	H	0.218
14	H	0.218

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

using model chemistry: HSEh1PBE/3-21G*

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>	185.582
(<r²>)^1/2	13.623

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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