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	hartrees
Energy at 0K	-270.628594
Energy at 298.15K
HF Energy	-270.628594
Nuclear repulsion energy	258.580687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3205	3076	3.04
2	A₁	3194	3065	57.00
3	A₁	3163	3035	5.13
4	A₁	3156	3029	6.10
5	A₁	1650	1583	2.77
6	A₁	1561	1498	11.64
7	A₁	1482	1422	6.74
8	A₁	1291	1239	1.06
9	A₁	1196	1148	2.14
10	A₁	971	932	2.93
11	A₁	916	879	0.82
12	A₁	857	823	0.19
13	A₁	444	426	0.24
14	A₂	986	946	0.00
15	A₂	837	803	0.00
16	A₂	751	721	0.00
17	A₂	566	543	0.00
18	A₂	148	142	0.00
19	B₁	1002	961	0.00
20	B₁	976	937	0.24
21	B₁	764	733	1.76
22	B₁	648	621	87.00
23	B₁	513	493	48.05
24	B₁	288	276	0.00
25	B₂	3196	3067	46.30
26	B₂	3180	3051	19.43
27	B₂	3157	3029	6.32
28	B₂	1661	1594	9.70
29	B₂	1492	1431	4.75
30	B₂	1417	1360	0.01
31	B₂	1312	1259	0.01
32	B₂	1250	1200	1.36
33	B₂	983	943	4.72
34	B₂	907	870	1.28
35	B₂	417	400	0.27
36	B₂	115i	111i	10.71

Atom	y (Å)	z (Å)
C1	0.000	1.606
C2	1.259	1.019
C3	-1.259	1.019
C4	1.565	-0.377
C5	-1.565	-0.377
C6	0.724	-1.445
C7	-0.724	-1.445
H8	0.000	2.695
H9	2.110	1.693
H10	-2.110	1.693
H11	2.628	-0.612
H12	-2.628	-0.612
H13	1.188	-2.428
H14	-1.188	-2.428

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3895	1.3895	2.5266	2.5266	3.1362	3.1362	1.0891	2.1121	2.1121	3.4391	3.4391	4.2056	4.2056
C2	1.3895		2.5186	1.4295	3.1506	2.5216	3.1634	2.0967	1.0854	3.4363	2.1294	4.2155	3.4479	4.2275
C3	1.3895	2.5186		3.1506	1.4295	3.1634	2.5216	2.0967	3.4363	1.0854	4.2155	2.1294	4.2275	3.4479
C4	2.5266	1.4295	3.1506		3.1298	1.3589	2.5260	3.4483	2.1408	4.2182	1.0885	4.1992	2.0851	3.4327
C5	2.5266	3.1506	1.4295	3.1298		2.5260	1.3589	3.4483	4.2182	2.1408	4.1992	1.0885	3.4327	2.0851
C6	3.1362	2.5216	3.1634	1.3589	2.5260		1.4486	4.2034	3.4304	4.2287	2.0775	3.4539	1.0868	2.1501
C7	3.1362	3.1634	2.5216	2.5260	1.3589	1.4486		4.2034	4.2287	3.4304	3.4539	2.0775	2.1501	1.0868
H8	1.0891	2.0967	2.0967	3.4483	3.4483	4.2034	4.2034		2.3364	2.3364	4.2245	4.2245	5.2594	5.2594
H9	2.1121	1.0854	3.4363	2.1408	4.2182	3.4304	4.2287	2.3364		4.2207	2.3626	5.2691	4.2228	5.2782
H10	2.1121	3.4363	1.0854	4.2182	2.1408	4.2287	3.4304	2.3364	4.2207		5.2691	2.3626	5.2782	4.2228
H11	3.4391	2.1294	4.2155	1.0885	4.1992	2.0775	3.4539	4.2245	2.3626	5.2691		5.2554	2.3172	4.2255
H12	3.4391	4.2155	2.1294	4.1992	1.0885	3.4539	2.0775	4.2245	5.2691	2.3626	5.2554		4.2255	2.3172
H13	4.2056	3.4479	4.2275	2.0851	3.4327	1.0868	2.1501	5.2594	4.2228	5.2782	2.3172	4.2255		2.3758
H14	4.2056	4.2275	3.4479	3.4327	2.0851	2.1501	1.0868	5.2594	5.2782	4.2228	4.2255	2.3172	2.3758

Number	Element	Mulliken
1	C	-0.165
2	C	-0.246
3	C	-0.246
4	C	-0.180
5	C	-0.180
6	C	-0.216
7	C	-0.216
8	H	0.208
9	H	0.206
10	H	0.206
11	H	0.208
12	H	0.208
13	H	0.207
14	H	0.207

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

using model chemistry: HSEh1PBE/6-311G*

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>	185.390
(<r²>)^1/2	13.616

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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